Hmdb loader

Showing metabocard for Paclitaxel (HMDB0015360)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (9)transporters (3) Show 12 proteinsXML
enzymes (9)transporters (3) Show 12 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:57 UTC
HMDB IDHMDB0015360
Secondary Accession Numbers
  • HMDB15360
Metabolite Identification
Common NamePaclitaxel
DescriptionA cyclodecane isolated from the bark of the Pacific yew tree, TAXUS brevifolia. It stabilizes microtubules in their polymerized form leading to cell death. [PubChem] ABI-007 (Abraxane) is the latest attempt to improve upon paclitaxel, one of the leading chemotherapy treatments. Both drugs contain the same active agent, but Abraxane is delivered by a nanoparticle technology that binds to albumin, a natural protein, rather than the toxic solvent known as Cremophor. It is thought that delivering paclitaxel with this technology will cause fewer hypersensitivity reactions and possibly lead to greater drug uptake in tumors.
Structure
Data?1582753288
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015360 (Paclitaxel)


  Mrv0541 02231215202D          

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M  END
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3D MOL for HMDB0015360 (Paclitaxel)

HMDB0015360
     RDKit          3D
Paclitaxel
113119  0  0  0  0  0  0  0  0999 V2000
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    7.3045    2.2571    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8956   -2.9402   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61110  1  0
 62111  1  0
 62112  1  0
 62113  1  0
M  END
Download

3D SDF for HMDB0015360 (Paclitaxel)


  Mrv0541 02231215202D          

 63 69  0  0  1  0            999 V2000
    0.8458   -1.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5189   -0.7993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1510    0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    1.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3625    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0969   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    1.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -1.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8793   -1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4552    1.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0863   -2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1850    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -0.4368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8776   -1.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    0.3068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8776    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5189    0.6693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8655   -0.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7049   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42  6  1  0  0  0  0
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  1 34  1  0  0  0  0
 30  1  1  0  0  0  0
 40  3  1  0  0  0  0
 38  3  1  0  0  0  0
  2 40  1  0  0  0  0
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 30  2  1  0  0  0  0
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  2 12  1  6  0  0  0
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  1 17  1  6  0  0  0
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  5 26  1  1  0  0  0
  8 43  1  6  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015360

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

> <INCHI_KEY>
RCINICONZNJXQF-MZXODVADSA-N

> <FORMULA>
C47H51NO14

> <MOLECULAR_WEIGHT>
853.9061

> <EXACT_MASS>
853.330955345

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
87.17115364926595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.5388400199999985

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.988387427532563

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.36394893058194

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0379486079382971

> <JCHEM_POLAR_SURFACE_AREA>
221.29

> <JCHEM_REFRACTIVITY>
218.29449999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paclitaxel

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015360 (Paclitaxel)

HMDB0015360
     RDKit          3D
Paclitaxel
113119  0  0  0  0  0  0  0  0999 V2000
   -1.2181   -2.2668   -6.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -1.4458   -5.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -0.5763   -5.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -1.6147   -4.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -0.8258   -2.8799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4883    0.0782   -2.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    1.2244   -2.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -0.0834   -2.1002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7237   -0.7844   -3.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319    1.3784   -2.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4207    1.6857   -3.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141    1.4899   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2731    0.6430   -0.7117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2769   -0.3186   -0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3343   -1.2949   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3820   -0.3582   -0.0852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3610   -0.1789    1.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4461   -0.2263    2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986   -0.0431    3.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5505   -0.4330    1.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -0.2862   -0.6674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9887   -0.8336    0.2665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0183    0.2457    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    1.0485    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191    0.8293    2.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    2.1327    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    2.8388    2.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0917    3.9247    3.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    4.2809    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    3.5816    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    2.5055    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -2.0490    0.3156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9157   -3.1200    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.9402    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -1.7312    0.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1546   -0.6990    0.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -0.9200    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -2.1320    1.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    0.0951    1.8729 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7539    1.3204    1.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    0.1819    1.0896 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5752    1.1298    1.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    2.3169    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    2.5336   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9102    3.2705    1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060    3.1139    2.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    4.0609    3.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7009    5.1880    2.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1134    5.3653    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    4.4228    0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -1.1234    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785   -1.5889    2.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190   -2.8028    2.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396   -3.5786    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9135   -3.1355   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653   -1.9008   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -1.3171   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0325   -0.5419   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -1.6523   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -2.7467   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -3.3689   -1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -3.8884   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -3.3165   -6.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0401   -1.7788   -6.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -0.1528   -3.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -0.3768   -4.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876   -1.8451   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684   -0.4294   -3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    2.0174   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376    1.8578   -4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5393    1.3537   -2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546    2.6011   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7704    1.3007    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8695   -1.9578    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725   -1.9874   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2003   -0.6594    4.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337   -0.4721    3.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4188    1.0142    3.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.8758   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -0.7477    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    2.6179    3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    4.4955    3.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    5.1305    2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389    3.9017    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    2.0026   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -3.0232    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -2.8342    1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9516   -1.1391    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -2.6140    0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -0.2002    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214    1.9587    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809    0.5698    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757    0.9530    2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3045    2.2571    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8648    3.9242    4.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    5.9402    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    6.2690    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826    4.5834   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -1.0368    3.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -3.1917    2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499   -4.5516    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680   -3.7607   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -1.6072   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -1.0040   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    0.5406   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -0.6735   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -2.9402   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -3.3621   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -4.4747   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0491   -3.7994   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -4.1743    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744   -4.8801   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0015360 (Paclitaxel)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       1.579  -2.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.702  -1.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.882   0.573   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.325   2.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.399   2.308   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.677   1.197   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.048   1.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.741   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.048  -1.197   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.741   2.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.933  -2.395   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.692  -2.913   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.869  -3.621   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.241  -2.867   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.869  -4.949   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.716   3.679   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.495  -3.863   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.172  -6.943   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.172  -8.483   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.161  -9.253   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.495  -8.483   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.495  -6.943   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.161  -6.173   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.161  -4.633   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.172  -3.863   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.345   3.920   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.679   6.230   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.345   5.460   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.988   6.230   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.505  -0.815   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       3.505  -2.355   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       3.505   0.573   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.505   2.113   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.677  -1.197   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.677  -2.737   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.702   1.249   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.702   2.789   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.882  -0.815   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.216  -1.585   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.950  -0.695   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.649   0.044   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.983  -0.726   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.983  -2.266   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.649  -3.036   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.285  -0.726   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.285  -2.266   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.617  -0.695   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.951   0.044   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.284   0.075   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.284   1.615   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.617  -2.235   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      -7.951   1.584   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0     -10.618   4.664   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.618   6.204   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.285   6.974   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.951   6.204   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.951   4.664   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.285   3.894   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -9.285   2.354   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.618   1.584   0.000  0.00  0.00           O+0
CONECT    1   34   30   17                                                  
CONECT    2   40   30   11   12                                             
CONECT    3   40   38                                                       
CONECT    4   32    5   16                                                  
CONECT    5    6    4   26                                                  
CONECT    6    7   42    5                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   34                                                       
CONECT   10    7                                                            
CONECT   11    2   41                                                       
CONECT   12    2   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    4                                                            
CONECT   17    1   24                                                       
CONECT   18   23   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   18   22   24                                                  
CONECT   24   17   23   25                                                  
CONECT   25   24                                                            
CONECT   26    5   28                                                       
CONECT   27   28                                                            
CONECT   28   26   27   29                                                  
CONECT   29   28                                                            
CONECT   30    1    2   32   31                                             
CONECT   31   30                                                            
CONECT   32   38   30    4   33                                             
CONECT   33   32                                                            
CONECT   34   42    9    1   35                                             
CONECT   35   34                                                            
CONECT   36   42                                                            
CONECT   37   42                                                            
CONECT   38    3   32   39                                                  
CONECT   39   38                                                            
CONECT   40    3    2   41                                                  
CONECT   41   40   11                                                       
CONECT   42    6   34   36   37                                             
CONECT   43    8   52                                                       
CONECT   44   45   48                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   49                                                       
CONECT   48   44   51   49                                                  
CONECT   49   47   48                                                       
CONECT   50   51   52   54                                                  
CONECT   51   48   50   55                                                  
CONECT   52   43   50   53                                                  
CONECT   53   52                                                            
CONECT   54   50                                                            
CONECT   55   51   62                                                       
CONECT   56   61   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   56   60   62                                                  
CONECT   62   55   61   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END
Download

3D PDB for HMDB0015360 (Paclitaxel)

COMPND    HMDB0015360
HETATM    1  C1  UNL     1      -1.218  -2.267  -6.392  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.908  -1.446  -5.202  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.016  -0.576  -5.293  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.601  -1.615  -4.019  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.298  -0.826  -2.880  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.488   0.078  -2.607  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.213   1.224  -2.881  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.875  -0.083  -2.100  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.724  -0.784  -3.102  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.432   1.378  -2.323  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.421   1.686  -3.654  1.00  0.00           O  
HETATM   12  C8  UNL     1      -5.814   1.490  -1.805  1.00  0.00           C  
HETATM   13  C9  UNL     1      -6.273   0.643  -0.712  1.00  0.00           C  
HETATM   14  O5  UNL     1      -7.277  -0.319  -0.976  1.00  0.00           O  
HETATM   15  C10 UNL     1      -6.334  -1.295  -0.656  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.382  -0.358  -0.085  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.361  -0.179   1.321  1.00  0.00           O  
HETATM   18  C12 UNL     1      -6.446  -0.226   2.128  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.399  -0.043   3.609  1.00  0.00           C  
HETATM   20  O7  UNL     1      -7.550  -0.433   1.622  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.946  -0.286  -0.667  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.989  -0.834   0.266  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.018   0.246   0.457  1.00  0.00           O  
HETATM   24  C16 UNL     1      -1.913   1.048   1.534  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.719   0.829   2.480  1.00  0.00           O  
HETATM   26  C17 UNL     1      -0.980   2.133   1.717  1.00  0.00           C  
HETATM   27  C18 UNL     1      -0.965   2.839   2.890  1.00  0.00           C  
HETATM   28  C19 UNL     1      -0.092   3.925   3.072  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.754   4.281   2.067  1.00  0.00           C  
HETATM   30  C21 UNL     1       0.752   3.582   0.882  1.00  0.00           C  
HETATM   31  C22 UNL     1      -0.121   2.506   0.716  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.222  -2.049   0.316  1.00  0.00           C  
HETATM   33  O10 UNL     1      -2.916  -3.120   0.885  1.00  0.00           O  
HETATM   34  C24 UNL     1      -0.939  -1.940   1.119  1.00  0.00           C  
HETATM   35  C25 UNL     1       0.312  -1.731   0.325  1.00  0.00           C  
HETATM   36  O11 UNL     1       1.155  -0.699   0.861  1.00  0.00           O  
HETATM   37  C26 UNL     1       2.445  -0.920   1.309  1.00  0.00           C  
HETATM   38  O12 UNL     1       2.848  -2.132   1.211  1.00  0.00           O  
HETATM   39  C27 UNL     1       3.359   0.095   1.873  1.00  0.00           C  
HETATM   40  O13 UNL     1       2.754   1.320   1.897  1.00  0.00           O  
HETATM   41  C28 UNL     1       4.655   0.182   1.090  1.00  0.00           C  
HETATM   42  N1  UNL     1       5.575   1.130   1.670  1.00  0.00           N  
HETATM   43  C29 UNL     1       5.982   2.317   1.010  1.00  0.00           C  
HETATM   44  O14 UNL     1       5.507   2.534  -0.132  1.00  0.00           O  
HETATM   45  C30 UNL     1       6.910   3.271   1.596  1.00  0.00           C  
HETATM   46  C31 UNL     1       7.506   3.114   2.818  1.00  0.00           C  
HETATM   47  C32 UNL     1       8.392   4.061   3.331  1.00  0.00           C  
HETATM   48  C33 UNL     1       8.701   5.188   2.627  1.00  0.00           C  
HETATM   49  C34 UNL     1       8.113   5.365   1.397  1.00  0.00           C  
HETATM   50  C35 UNL     1       7.234   4.423   0.893  1.00  0.00           C  
HETATM   51  C36 UNL     1       5.344  -1.123   1.017  1.00  0.00           C  
HETATM   52  C37 UNL     1       6.078  -1.589   2.079  1.00  0.00           C  
HETATM   53  C38 UNL     1       6.719  -2.803   2.015  1.00  0.00           C  
HETATM   54  C39 UNL     1       6.640  -3.579   0.886  1.00  0.00           C  
HETATM   55  C40 UNL     1       5.914  -3.135  -0.185  1.00  0.00           C  
HETATM   56  C41 UNL     1       5.265  -1.901  -0.111  1.00  0.00           C  
HETATM   57  C42 UNL     1       0.050  -1.317  -1.108  1.00  0.00           C  
HETATM   58  C43 UNL     1       1.033  -0.542  -1.889  1.00  0.00           C  
HETATM   59  C44 UNL     1      -1.097  -1.652  -1.704  1.00  0.00           C  
HETATM   60  C45 UNL     1      -1.829  -2.747  -0.974  1.00  0.00           C  
HETATM   61  C46 UNL     1      -2.953  -3.369  -1.695  1.00  0.00           C  
HETATM   62  C47 UNL     1      -0.881  -3.888  -0.714  1.00  0.00           C  
HETATM   63  H1  UNL     1      -1.458  -3.317  -6.144  1.00  0.00           H  
HETATM   64  H2  UNL     1      -0.326  -2.254  -7.084  1.00  0.00           H  
HETATM   65  H3  UNL     1      -2.040  -1.779  -6.980  1.00  0.00           H  
HETATM   66  H4  UNL     1      -0.494  -0.153  -3.151  1.00  0.00           H  
HETATM   67  H5  UNL     1      -4.309  -0.377  -4.112  1.00  0.00           H  
HETATM   68  H6  UNL     1      -4.588  -1.845  -3.277  1.00  0.00           H  
HETATM   69  H7  UNL     1      -5.768  -0.429  -3.211  1.00  0.00           H  
HETATM   70  H8  UNL     1      -3.723   2.017  -1.759  1.00  0.00           H  
HETATM   71  H9  UNL     1      -5.338   1.858  -4.008  1.00  0.00           H  
HETATM   72  H10 UNL     1      -6.539   1.354  -2.669  1.00  0.00           H  
HETATM   73  H11 UNL     1      -5.955   2.601  -1.590  1.00  0.00           H  
HETATM   74  H12 UNL     1      -6.770   1.301   0.074  1.00  0.00           H  
HETATM   75  H13 UNL     1      -6.869  -1.958   0.101  1.00  0.00           H  
HETATM   76  H14 UNL     1      -6.072  -1.987  -1.470  1.00  0.00           H  
HETATM   77  H15 UNL     1      -7.200  -0.659   4.061  1.00  0.00           H  
HETATM   78  H16 UNL     1      -5.434  -0.472   3.999  1.00  0.00           H  
HETATM   79  H17 UNL     1      -6.419   1.014   3.907  1.00  0.00           H  
HETATM   80  H18 UNL     1      -3.864   0.876  -0.363  1.00  0.00           H  
HETATM   81  H19 UNL     1      -3.495  -0.748   1.255  1.00  0.00           H  
HETATM   82  H20 UNL     1      -1.605   2.618   3.735  1.00  0.00           H  
HETATM   83  H21 UNL     1      -0.065   4.496   3.990  1.00  0.00           H  
HETATM   84  H22 UNL     1       1.443   5.131   2.196  1.00  0.00           H  
HETATM   85  H23 UNL     1       1.439   3.902   0.116  1.00  0.00           H  
HETATM   86  H24 UNL     1      -0.067   2.003  -0.240  1.00  0.00           H  
HETATM   87  H25 UNL     1      -2.860  -3.023   1.881  1.00  0.00           H  
HETATM   88  H26 UNL     1      -0.767  -2.834   1.775  1.00  0.00           H  
HETATM   89  H27 UNL     1      -0.952  -1.139   1.890  1.00  0.00           H  
HETATM   90  H28 UNL     1       0.983  -2.614   0.388  1.00  0.00           H  
HETATM   91  H29 UNL     1       3.666  -0.200   2.918  1.00  0.00           H  
HETATM   92  H30 UNL     1       3.321   1.959   2.401  1.00  0.00           H  
HETATM   93  H31 UNL     1       4.381   0.570   0.073  1.00  0.00           H  
HETATM   94  H32 UNL     1       5.976   0.953   2.625  1.00  0.00           H  
HETATM   95  H33 UNL     1       7.305   2.257   3.410  1.00  0.00           H  
HETATM   96  H34 UNL     1       8.865   3.924   4.313  1.00  0.00           H  
HETATM   97  H35 UNL     1       9.398   5.940   3.021  1.00  0.00           H  
HETATM   98  H36 UNL     1       8.375   6.269   0.857  1.00  0.00           H  
HETATM   99  H37 UNL     1       6.783   4.583  -0.078  1.00  0.00           H  
HETATM  100  H38 UNL     1       6.192  -1.037   3.009  1.00  0.00           H  
HETATM  101  H39 UNL     1       7.305  -3.192   2.838  1.00  0.00           H  
HETATM  102  H40 UNL     1       7.150  -4.552   0.828  1.00  0.00           H  
HETATM  103  H41 UNL     1       5.868  -3.761  -1.054  1.00  0.00           H  
HETATM  104  H42 UNL     1       4.707  -1.607  -0.989  1.00  0.00           H  
HETATM  105  H43 UNL     1       1.285  -1.004  -2.881  1.00  0.00           H  
HETATM  106  H44 UNL     1       0.897   0.541  -1.908  1.00  0.00           H  
HETATM  107  H45 UNL     1       2.012  -0.673  -1.322  1.00  0.00           H  
HETATM  108  H46 UNL     1      -3.896  -2.940  -1.302  1.00  0.00           H  
HETATM  109  H47 UNL     1      -2.862  -3.362  -2.798  1.00  0.00           H  
HETATM  110  H48 UNL     1      -3.084  -4.475  -1.469  1.00  0.00           H  
HETATM  111  H49 UNL     1       0.049  -3.799  -1.351  1.00  0.00           H  
HETATM  112  H50 UNL     1      -0.729  -4.174   0.314  1.00  0.00           H  
HETATM  113  H51 UNL     1      -1.274  -4.880  -1.152  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   59   66
CONECT    6    7    7    8
CONECT    8    9   10   21
CONECT    9   67   68   69
CONECT   10   11   12   70
CONECT   11   71
CONECT   12   13   72   73
CONECT   13   14   16   74
CONECT   14   15
CONECT   15   16   75   76
CONECT   16   17   21
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   77   78   79
CONECT   21   22   80
CONECT   22   23   32   81
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   31
CONECT   27   28   82
CONECT   28   29   29   83
CONECT   29   30   84
CONECT   30   31   31   85
CONECT   31   86
CONECT   32   33   34   60
CONECT   33   87
CONECT   34   35   88   89
CONECT   35   36   57   90
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40   41   91
CONECT   40   92
CONECT   41   42   51   93
CONECT   42   43   94
CONECT   43   44   44   45
CONECT   45   46   46   50
CONECT   46   47   95
CONECT   47   48   48   96
CONECT   48   49   97
CONECT   49   50   50   98
CONECT   50   99
CONECT   51   52   52   56
CONECT   52   53  100
CONECT   53   54   54  101
CONECT   54   55  102
CONECT   55   56   56  103
CONECT   56  104
CONECT   57   58   59   59
CONECT   58  105  106  107
CONECT   59   60
CONECT   60   61   62
CONECT   61  108  109  110
CONECT   62  111  112  113
END
Download

SMILES for HMDB0015360 (Paclitaxel)

[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
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INCHI for HMDB0015360 (Paclitaxel)

InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2AR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha r*,betas*),11alpha,12alpha,12balpha))-beta-(benzoylamino)-alpha-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterChEBI
5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineChEBI
TAXOLChEBI
Taxol aChEBI
(2AR-(2aalpha,4b,4abeta,6b,9a(a r*,betas*),11a,12a,12balpha))-b-(benzoylamino)-a-hydroxybenzenepropanoate 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterGenerator
(2AR-(2aalpha,4b,4abeta,6b,9a(a r*,betas*),11a,12a,12balpha))-b-(benzoylamino)-a-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterGenerator
(2AR-(2aalpha,4beta,4abeta,6beta,9alpha(alpha r*,betas*),11alpha,12alpha,12balpha))-beta-(benzoylamino)-alpha-hydroxybenzenepropanoate 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterGenerator
(2AR-(2aalpha,4β,4abeta,6β,9α(α r*,betas*),11α,12α,12balpha))-β-(benzoylamino)-α-hydroxybenzenepropanoate 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterGenerator
(2AR-(2aalpha,4β,4abeta,6β,9α(α r*,betas*),11α,12α,12balpha))-β-(benzoylamino)-α-hydroxybenzenepropanoic acid 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl esterGenerator
5b,20-Epoxy-1,2-a,4,7b,10b,13a-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineGenerator
5b,20-Epoxy-1,2-a,4,7b,10b,13a-hexahydroxytax-11-en-9-one 4,10-diacetic acid 2-benzoic acid 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineGenerator
5beta,20-Epoxy-1,2-alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4,10-diacetic acid 2-benzoic acid 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineGenerator
5Β,20-epoxy-1,2-α,4,7β,10β,13α-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineGenerator
5Β,20-epoxy-1,2-α,4,7β,10β,13α-hexahydroxytax-11-en-9-one 4,10-diacetic acid 2-benzoic acid 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserineGenerator
7-Epi-paclitaxelHMDB
7-Epi-taxolHMDB
7-EpipaclitaxelHMDB
7-EpitaxolHMDB
ABI-007HMDB
7 Epi taxolHMDB
OnxolHMDB
Paclitaxel, (4 alpha)-isomerHMDB
PaxeneHMDB
Taxol, brisHMDB
AnzataxHMDB
Bris taxolHMDB
PraxelHMDB
Chemical FormulaC47H51NO14
Average Molecular Weight853.9061
Monoisotopic Molecular Weight853.330955345
IUPAC Name(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate
Traditional Namepaclitaxel
CAS Registry Number33069-62-4
SMILES
[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C
InChI Identifier
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
InChI KeyRCINICONZNJXQF-MZXODVADSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Aralkylamine
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point213 - 216 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0056 g/LNot Available
LogP3Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available278.879http://allccs.zhulab.cn/database/detail?ID=AllCCS00001207
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0056 g/LALOGPS
logP3.2ALOGPS
logP3.54ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)10.36ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area221.29 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity218.29 m³·mol⁻¹ChemAxon
Polarizability87.17 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-308.48430932474
DeepCCS[M+Na]+282.50430932474
AllCCS[M+H]+282.832859911
AllCCS[M+H-H2O]+282.832859911
AllCCS[M+NH4]+282.832859911
AllCCS[M+Na]+282.732859911
AllCCS[M-H]-258.132859911
AllCCS[M+Na-2H]-262.732859911
AllCCS[M+HCOO]-267.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Paclitaxel[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C6161.1Standard polar33892256
Paclitaxel[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C5236.5Standard non polar33892256
Paclitaxel[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C5760.8Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Paclitaxel , positive-QTOFsplash10-0a4i-3971000000-2a76bfe38de6d5790a392017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 10V, Positive-QTOFsplash10-029i-0030050690-c48555dd5b3f5acd814b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 20V, Positive-QTOFsplash10-0900-0780090340-954315fc743a0eaf982f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 40V, Positive-QTOFsplash10-0a6r-1510290000-5903f2c1cdc9b5323c842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 10V, Negative-QTOFsplash10-0hgc-2240060490-3ffb6f7c9cb421bdaf332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 20V, Negative-QTOFsplash10-069c-3120090220-f3e24aad4024a1fc83932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 40V, Negative-QTOFsplash10-0a4i-7621090000-c809e0c049a10dcb9b962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 10V, Positive-QTOFsplash10-00kr-0490030120-fdc08616b5cb9529e3d22021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 20V, Positive-QTOFsplash10-0a4i-1891031120-01a12386c92de396878a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 40V, Positive-QTOFsplash10-0560-8936200010-0ac0a443ec5729fc53a02021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 10V, Negative-QTOFsplash10-0fai-6590020450-c72eb5c12b53622b041a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 20V, Negative-QTOFsplash10-06vi-6290050020-bb22e99420188babae6e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paclitaxel 40V, Negative-QTOFsplash10-004i-9400000010-9b1381f8b9e6160e204b2021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01229 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01229 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01229
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00002365
Chemspider ID10368587
KEGG Compound IDC07394
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPaclitaxel
METLIN IDNot Available
PubChem Compound36314
PDB IDNot Available
ChEBI ID45863
Food Biomarker OntologyNot Available
VMH IDTAXOL
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Fuchs DA, Johnson RK: Cytologic evidence that taxol, an antineoplastic agent from Taxus brevifolia, acts as a mitotic spindle poison. Cancer Treat Rep. 1978 Aug;62(8):1219-22. [PubMed:688258 ]
  2. Wani MC, Taylor HL, Wall ME, Coggon P, McPhail AT: Plant antitumor agents. VI. The isolation and structure of taxol, a novel antileukemic and antitumor agent from Taxus brevifolia. J Am Chem Soc. 1971 May 5;93(9):2325-7. [PubMed:5553076 ]
  3. Saville MW, Lietzau J, Pluda JM, Feuerstein I, Odom J, Wilson WH, Humphrey RW, Feigal E, Steinberg SM, Broder S, et al.: Treatment of HIV-associated Kaposi's sarcoma with paclitaxel. Lancet. 1995 Jul 1;346(8966):26-8. [PubMed:7603142 ]
  4. Wall ME, Wani MC: Camptothecin and taxol: discovery to clinic--thirteenth Bruce F. Cain Memorial Award Lecture. Cancer Res. 1995 Feb 15;55(4):753-60. [PubMed:7850785 ]
  5. Authors unspecified: ABI 007. Drugs R D. 2004;5(3):155-9. [PubMed:15139776 ]
  6. Gaitanis A, Staal S: Liposomal doxorubicin and nab-paclitaxel: nanoparticle cancer chemotherapy in current clinical use. Methods Mol Biol. 2010;624:385-92. doi: 10.1007/978-1-60761-609-2_26. [PubMed:20217610 ]
  7. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  8. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  9. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  10. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  11. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 12 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Cytochrome P450 2C9
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:
CYP2C9
Uniprot ID:
P11712
Molecular weight:
55627.365
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
3. Cytochrome P450 1B1
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Participates in the metabolism of an as-yet-unknown biologically active molecule that is a participant in eye development.
Gene Name:
CYP1B1
Uniprot ID:
Q16678
Molecular weight:
60845.33
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
4. Cytochrome P450 3A5
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
Enzyme Details
5. Cytochrome P450 3A7
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A7
Uniprot ID:
P24462
Molecular weight:
57525.03
Enzyme Details
6. Cytochrome P450 19A1
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:
CYP19A1
Uniprot ID:
P11511
Molecular weight:
57882.48
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
7. Cytochrome P450 2C8
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:
CYP2C8
Uniprot ID:
P10632
Molecular weight:
55824.275
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
8. Apoptosis regulator Bcl-2
General function:
Involved in regulation of apoptosis
Specific function:
Suppresses apoptosis in a variety of cell systems including factor-dependent lymphohematopoietic and neural cells. Regulates cell death by controlling the mitochondrial membrane permeability. Appears to function in a feedback loop system with caspases. Inhibits caspase activity either by preventing the release of cytochrome c from the mitochondria and/or by binding to the apoptosis-activating factor (APAF-1)
Gene Name:
BCL2
Uniprot ID:
P10415
Molecular weight:
26265.7
References
  1. Gan Y, Wientjes MG, Au JL: Expression of basic fibroblast growth factor correlates with resistance to paclitaxel in human patient tumors. Pharm Res. 2006 Jun;23(6):1324-31. Epub 2006 Jun 8. [PubMed:16741658 ]
  2. Thomadaki H, Talieri M, Scorilas A: Treatment of MCF-7 cells with taxol and etoposide induces distinct alterations in the expression of apoptosis-related genes BCL2, BCL2L12, BAX, CASPASE-9 and FAS. Biol Chem. 2006 Aug;387(8):1081-6. [PubMed:16895478 ]
  3. Yoshino T, Shiina H, Urakami S, Kikuno N, Yoneda T, Shigeno K, Igawa M: Bcl-2 expression as a predictive marker of hormone-refractory prostate cancer treated with taxane-based chemotherapy. Clin Cancer Res. 2006 Oct 15;12(20 Pt 1):6116-24. [PubMed:17062688 ]
  4. Matsuyoshi S, Shimada K, Nakamura M, Ishida E, Konishi N: Bcl-2 phosphorylation has pathological significance in human breast cancer. Pathobiology. 2006;73(4):205-12. [PubMed:17119350 ]
  5. Zhang X, Wang Q, Ling MT, Wong YC, Leung SC, Wang X: Anti-apoptotic role of TWIST and its association with Akt pathway in mediating taxol resistance in nasopharyngeal carcinoma cells. Int J Cancer. 2007 May 1;120(9):1891-8. [PubMed:17230521 ]
Enzyme Details
9. Tubulin beta-1 chain
General function:
Involved in structural molecule activity
Specific function:
Tubulin is the major constituent of microtubules. It binds two moles of GTP, one at an exchangeable site on the beta chain and one at a non-exchangeable site on the alpha-chain
Gene Name:
TUBB1
Uniprot ID:
Q9H4B7
Molecular weight:
50326.6
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. Cheung CH, Chen HH, Kuo CC, Chang CY, Coumar MS, Hsieh HP, Chang JY: Survivin counteracts the therapeutic effect of microtubule de-stabilizers by stabilizing tubulin polymers. Mol Cancer. 2009 Jul 3;8:43. doi: 10.1186/1476-4598-8-43. [PubMed:19575780 ]
  4. Horwitz SB: Mechanism of action of taxol. Trends Pharmacol Sci. 1992 Apr;13(4):134-6. [PubMed:1350385 ]
  5. Kovacs P, Csaba G, Pallinger E, Czaker R: Effects of taxol treatment on the microtubular system and mitochondria of Tetrahymena. Cell Biol Int. 2007 Jul;31(7):724-32. Epub 2007 Jan 14. [PubMed:17314054 ]

Transporters

Enzyme Details
1. Multidrug resistance-associated protein 1
General function:
Involved in ATP binding
Specific function:
Mediates export of organic anions and drugs from the cytoplasm. Mediates ATP-dependent transport of glutathione and glutathione conjugates, leukotriene C4, estradiol-17-beta-o- glucuronide, methotrexate, antiviral drugs and other xenobiotics. Confers resistance to anticancer drugs. Hydrolyzes ATP with low efficiency
Gene Name:
ABCC1
Uniprot ID:
P33527
Molecular weight:
171589.5
References
  1. Heijn M, Hooijberg JH, Scheffer GL, Szabo G, Westerhoff HV, Lankelma J: Anthracyclines modulate multidrug resistance protein (MRP) mediated organic anion transport. Biochim Biophys Acta. 1997 May 22;1326(1):12-22. [PubMed:9188796 ]
Enzyme Details
2. Bile salt export pump
General function:
Involved in ATP binding
Specific function:
Involved in the ATP-dependent secretion of bile salts into the canaliculus of hepatocytes
Gene Name:
ABCB11
Uniprot ID:
O95342
Molecular weight:
146405.8
References
  1. Wang EJ, Casciano CN, Clement RP, Johnson WW: Fluorescent substrates of sister-P-glycoprotein (BSEP) evaluated as markers of active transport and inhibition: evidence for contingent unequal binding sites. Pharm Res. 2003 Apr;20(4):537-44. [PubMed:12739759 ]
  2. Lecureur V, Sun D, Hargrove P, Schuetz EG, Kim RB, Lan LB, Schuetz JD: Cloning and expression of murine sister of P-glycoprotein reveals a more discriminating transporter than MDR1/P-glycoprotein. Mol Pharmacol. 2000 Jan;57(1):24-35. [PubMed:10617675 ]
Enzyme Details
3. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Polli JW, Wring SA, Humphreys JE, Huang L, Morgan JB, Webster LO, Serabjit-Singh CS: Rational use of in vitro P-glycoprotein assays in drug discovery. J Pharmacol Exp Ther. 2001 Nov;299(2):620-8. [PubMed:11602674 ]
  2. Wang EJ, Casciano CN, Clement RP, Johnson WW: Active transport of fluorescent P-glycoprotein substrates: evaluation as markers and interaction with inhibitors. Biochem Biophys Res Commun. 2001 Nov 30;289(2):580-5. [PubMed:11716514 ]
  3. Nagy H, Goda K, Fenyvesi F, Bacso Z, Szilasi M, Kappelmayer J, Lustyik G, Cianfriglia M, Szabo G Jr: Distinct groups of multidrug resistance modulating agents are distinguished by competition of P-glycoprotein-specific antibodies. Biochem Biophys Res Commun. 2004 Mar 19;315(4):942-9. [PubMed:14985103 ]
  4. Jang SH, Wientjes MG, Au JL: Kinetics of P-glycoprotein-mediated efflux of paclitaxel. J Pharmacol Exp Ther. 2001 Sep;298(3):1236-42. [PubMed:11504826 ]
  5. Li D, Jang SH, Kim J, Wientjes MG, Au JL: Enhanced drug-induced apoptosis associated with P-glycoprotein overexpression is specific to antimicrotubule agents. Pharm Res. 2003 Jan;20(1):45-50. [PubMed:12608535 ]
  6. Troutman MD, Thakker DR: Novel experimental parameters to quantify the modulation of absorptive and secretory transport of compounds by P-glycoprotein in cell culture models of intestinal epithelium. Pharm Res. 2003 Aug;20(8):1210-24. [PubMed:12948019 ]
  7. Kim S, Kim SS, Bang YJ, Kim SJ, Lee BJ: In vitro activities of native and designed peptide antibiotics against drug sensitive and resistant tumor cell lines. Peptides. 2003 Jul;24(7):945-53. [PubMed:14499271 ]
  8. Walle UK, Walle T: Taxol transport by human intestinal epithelial Caco-2 cells. Drug Metab Dispos. 1998 Apr;26(4):343-6. [PubMed:9531522 ]
  9. Lecureur V, Sun D, Hargrove P, Schuetz EG, Kim RB, Lan LB, Schuetz JD: Cloning and expression of murine sister of P-glycoprotein reveals a more discriminating transporter than MDR1/P-glycoprotein. Mol Pharmacol. 2000 Jan;57(1):24-35. [PubMed:10617675 ]
  10. Collett A, Tanianis-Hughes J, Hallifax D, Warhurst G: Predicting P-glycoprotein effects on oral absorption: correlation of transport in Caco-2 with drug pharmacokinetics in wild-type and mdr1a(-/-) mice in vivo. Pharm Res. 2004 May;21(5):819-26. [PubMed:15180340 ]
  11. Kuo CC, Hsieh HP, Pan WY, Chen CP, Liou JP, Lee SJ, Chang YL, Chen LT, Chen CT, Chang JY: BPR0L075, a novel synthetic indole compound with antimitotic activity in human cancer cells, exerts effective antitumoral activity in vivo. Cancer Res. 2004 Jul 1;64(13):4621-8. [PubMed:15231674 ]
  12. Li YC, Fung KP, Kwok TT, Lee CY, Suen YK, Kong SK: Mitochondria-targeting drug oligomycin blocked P-glycoprotein activity and triggered apoptosis in doxorubicin-resistant HepG2 cells. Chemotherapy. 2004 Jun;50(2):55-62. [PubMed:15211078 ]
  13. Kwak JO, Lee SH, Lee GS, Kim MS, Ahn YG, Lee JH, Kim SW, Kim KH, Lee MG: Selective inhibition of MDR1 (ABCB1) by HM30181 increases oral bioavailability and therapeutic efficacy of paclitaxel. Eur J Pharmacol. 2010 Feb 10;627(1-3):92-8. doi: 10.1016/j.ejphar.2009.11.008. Epub 2009 Nov 10. [PubMed:19903471 ]
  14. Woodahl EL, Crouthamel MH, Bui T, Shen DD, Ho RJ: MDR1 (ABCB1) G1199A (Ser400Asn) polymorphism alters transepithelial permeability and sensitivity to anticancer agents. Cancer Chemother Pharmacol. 2009 Jun;64(1):183-8. doi: 10.1007/s00280-008-0906-4. Epub 2009 Jan 4. [PubMed:19123050 ]
  15. Tiwari AK, Sodani K, Wang SR, Kuang YH, Ashby CR Jr, Chen X, Chen ZS: Nilotinib (AMN107, Tasigna) reverses multidrug resistance by inhibiting the activity of the ABCB1/Pgp and ABCG2/BCRP/MXR transporters. Biochem Pharmacol. 2009 Jul 15;78(2):153-61. doi: 10.1016/j.bcp.2009.04.002. Epub 2009 Apr 11. [PubMed:19427995 ]
  16. Noguchi K, Kawahara H, Kaji A, Katayama K, Mitsuhashi J, Sugimoto Y: Substrate-dependent bidirectional modulation of P-glycoprotein-mediated drug resistance by erlotinib. Cancer Sci. 2009 Sep;100(9):1701-7. doi: 10.1111/j.1349-7006.2009.01213.x. Epub 2009 May 12. [PubMed:19493273 ]

Only showing the first 10 proteins. There are 12 proteins in total.

Show all enzymes and transporters