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Showing metabocard for Digitoxin (HMDB0015468)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:51:59 UTC
HMDB IDHMDB0015468
Secondary Accession Numbers
  • HMDB15468
Metabolite Identification
Common NameDigitoxin
DescriptionDigitoxin is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It derives from a digitoxigenin. It is a conjugate acid of a digitoxin(1-). Digitoxin appears as odorless white or pale buff microcrystalline powder. It is a cardiac glycoside sometimes used in place of digoxin. It has a longer half-life than digoxin; toxic effects, which are similar to those of digoxin, are longer lasting. Digitoxin inhibits the Na-K-ATPase membrane pump, resulting in an increase in intracellular sodium and calcium concentrations. Increased intracellular concentrations of calcium may promote activation of contractile proteins (e.g., actin, myosin). Digitoxin also acts on the electrical activity of the heart, increasing the slope of phase 4 depolarization, shortening the action potential duration, and decreasing the maximal diastolic potential.
Structure
Data?1582753300
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015468 (Digitoxin)

1396
  Mrv1652305271900092D          

 57 64  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0015468 (Digitoxin)

HMDB0015468
     RDKit          3D
Digitoxin
118125  0  0  0  0  0  0  0  0999 V2000
   13.4123    1.5498   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043    0.9551   -0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1532    0.7612   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940   -0.1528   -0.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0073    0.0350   -0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    0.3604    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5270    1.7375    0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2592    2.3493   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8504   -2.7095    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -3.2932    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -1.8510    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -2.1812   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -1.5412    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -0.2556    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    2.1707    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    3.3102   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    2.6981   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    1.7590   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572   -0.9945   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966   -2.6733    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -1.5401    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -2.2926    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539   -1.7296   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387   -2.3185    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9584   -1.8090   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6085   -2.7013    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8710   -0.3072    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3551    0.6808    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 49112  1  0
 50113  1  0
 50114  1  0
 51115  1  6
 52116  1  0
 53117  1  1
 54118  1  0
M  END
Download

3D SDF for HMDB0015468 (Digitoxin)

1396
  Mrv1652305271900092D          

 57 64  0  0  1  0            999 V2000
   15.1106   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6613   -2.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1499    2.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6024    2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8034   -2.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098   -0.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905   -1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   -2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -0.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1106   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3961   -0.8732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6817   -0.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1106    0.3643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9309   -0.8788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9243   -1.7381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6817    0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3961    0.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912    0.6158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4094   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6685   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3728   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1525   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1106    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9373   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3843   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3774   -1.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1476    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6638    2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9326    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9484   -1.7386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9340    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2323   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5194   -1.7331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2387   -0.4983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5227   -0.9081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2419    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -0.9026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3808   -0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648   -0.8970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3744   -2.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6615   -1.7220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3713   -2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -1.7165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2358   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.4763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8037   -1.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0876   -2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9703   -1.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2533   -0.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9268   -2.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
 32  2  1  1  0  0  0
 36  2  1  1  0  0  0
  3 34  1  0  0  0  0
  3 37  1  0  0  0  0
  4 36  1  0  0  0  0
  4 40  1  0  0  0  0
  5 37  2  0  0  0  0
 39  6  1  6  0  0  0
 41  7  1  6  0  0  0
 43  7  1  6  0  0  0
  8 43  1  0  0  0  0
  8 46  1  0  0  0  0
 47  9  1  1  0  0  0
 49  9  1  6  0  0  0
 45 10  1  1  0  0  0
 11 49  1  0  0  0  0
 11 52  1  0  0  0  0
 51 12  1  1  0  0  0
 53 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
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 15 23  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 56  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 29  1  1  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 30  1  1  0  0  0
 19 25  1  0  0  0  0
 19 28  1  0  0  0  0
 19 57  1  1  0  0  0
 20 21  1  0  0  0  0
 22 26  1  0  0  0  0
 22 33  1  1  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
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 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
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 40 42  1  1  0  0  0
 43 44  1  0  0  0  0
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 45 47  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0015468

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

> <INCHI_KEY>
WDJUZGPOPHTGOT-XUDUSOBPSA-N

> <FORMULA>
C41H64O13

> <MOLECULAR_WEIGHT>
764.9391

> <EXACT_MASS>
764.434692134

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
83.53719678485017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.597491739000001

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.03063451959638

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826356067617585

> <JCHEM_PKA_STRONGEST_BASIC>
0.2422182727916835

> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999998

> <JCHEM_REFRACTIVITY>
191.71729999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015468 (Digitoxin)

HMDB0015468
     RDKit          3D
Digitoxin
118125  0  0  0  0  0  0  0  0999 V2000
   13.4123    1.5498   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3043    0.9551   -0.0757 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1532    0.7612   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940   -0.1528   -0.2123 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0073    0.0350   -0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    0.3604    0.3114 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5270    1.7375    0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2592    2.3493   -0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    1.7358   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2630    0.6259    0.2381 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0564    1.0304    0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    0.4509    0.1953 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1684   -0.3999    1.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6553    0.4716    2.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -0.9768    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2127   -0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0925   -0.1707   -0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    0.2970    0.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0061    1.2887   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016    0.5168   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.5835   -1.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7588   -1.4241   -2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -0.1136   -0.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5568    0.8724   -1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9379    0.5024   -1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8370   -0.0001   -0.8609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9588   -0.7469   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3930    1.0766   -0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8247    0.8972    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8015    1.7463    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0362    1.2560    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1865    1.8244    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7704    0.0755    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4036   -0.1955    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5856    1.1005    1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076   -0.2966    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1275   -0.9622    0.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8066   -2.1648    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856   -1.3071   -0.5282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1951   -2.4512    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240   -2.2663    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862   -1.4468   -0.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9930   -0.7409    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8460    1.0079   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206    1.5058   -0.3936 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7510    2.3822   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018   -0.1452    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502   -0.7041    0.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5847   -1.9028    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8383   -1.5280   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2864   -1.5565   -0.0546 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4453   -2.6157    0.8493 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7536   -0.3075    0.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4185   -0.2786    1.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9910    1.9754   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1900    0.8126   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9081    2.4098   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0579    1.7034    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765    0.0082    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4008   -1.5760    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -1.6403   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6553    0.8621    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    1.6795    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303    2.0480   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -0.0041   -2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    1.2133   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172   -2.4607   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851   -0.8957   -3.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.4585   -2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    0.3374    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034    1.8668   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0051    1.0848   -2.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4127    1.3904   -2.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8790   -0.2651   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8001   -0.8193   -2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0429   -1.7991   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9452   -0.2364   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2613    2.0836   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6393    2.6669   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3261   -1.2059    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9329   -0.2426    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2115    1.3833    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7657    1.8451    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915   -0.2485    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6145   -0.8206    2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9701   -2.3857    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9941   -1.6692   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -3.4178   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8504   -2.7095    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -3.2932    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034   -1.8510    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -2.1812   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470   -1.5412    1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -0.2556    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    2.1707    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989    3.3102   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    2.6981   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    1.7590   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572   -0.9945   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966   -2.6733    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4250   -1.5401    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   -2.2926    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539   -1.7296   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387   -2.3185    0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9584   -1.8090   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6085   -2.7013    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8710   -0.3072    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3551    0.6808    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0015468 (Digitoxin)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1396                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      28.206  -2.400   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      19.901  -4.020   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.146   5.105   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      18.576  -1.705   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.858   5.530   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.566  -4.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.578  -0.920   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.236  -3.225   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.232  -3.979   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.244  -0.899   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.564  -3.969   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.582   0.651   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.909  -0.879   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      28.206  -0.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.873  -1.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.539  -0.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.206   0.680   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.138  -1.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.125  -3.244   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.539   0.680   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.873   1.450   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.664   1.149   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.898  -3.234   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.664  -1.329   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.515  -4.047   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.563  -0.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.710  -0.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.685  -4.091   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.206   2.220   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.150  -0.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.251  -1.585   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.238  -3.256   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.142   2.613   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.239   3.861   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.608   3.087   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.570  -3.245   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.610   4.627   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.234  -4.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.903  -3.235   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.246  -0.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.909  -1.695   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.252   0.610   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.242  -1.685   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.911  -0.910   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.574  -1.674   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.899  -3.990   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.568  -3.214   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.893  -5.530   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.901  -3.204   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.907  -1.664   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.576  -0.889   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.234  -3.194   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.239  -1.654   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.897  -3.959   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0      27.945  -2.238   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      26.606  -0.244   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      24.130  -4.476   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   32   36                                                       
CONECT    3   34   37                                                       
CONECT    4   36   40                                                       
CONECT    5   37                                                            
CONECT    6   39                                                            
CONECT    7   41   43                                                       
CONECT    8   43   46                                                       
CONECT    9   47   49                                                       
CONECT   10   45                                                            
CONECT   11   49   52                                                       
CONECT   12   51                                                            
CONECT   13   53                                                            
CONECT   14    1   15   17   24                                             
CONECT   15   14   16   23   55                                             
CONECT   16   15   18   20   56                                             
CONECT   17   14   21   22   29                                             
CONECT   18   16   19   27   30                                             
CONECT   19   18   25   28   57                                             
CONECT   20   16   21                                                       
CONECT   21   17   20                                                       
CONECT   22   17   26   33                                                  
CONECT   23   15   25                                                       
CONECT   24   14   26                                                       
CONECT   25   19   23                                                       
CONECT   26   22   24                                                       
CONECT   27   18   31                                                       
CONECT   28   19   32                                                       
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   27   32                                                       
CONECT   32    2   28   31                                                  
CONECT   33   22   34   35                                                  
CONECT   34    3   33                                                       
CONECT   35   33   37                                                       
CONECT   36    2    4   38                                                  
CONECT   37    3    5   35                                                  
CONECT   38   36   39                                                       
CONECT   39    6   38   41                                                  
CONECT   40    4   41   42                                                  
CONECT   41    7   39   40                                                  
CONECT   42   40                                                            
CONECT   43    7    8   44                                                  
CONECT   44   43   45                                                       
CONECT   45   10   44   47                                                  
CONECT   46    8   47   48                                                  
CONECT   47    9   45   46                                                  
CONECT   48   46                                                            
CONECT   49    9   11   50                                                  
CONECT   50   49   51                                                       
CONECT   51   12   50   53                                                  
CONECT   52   11   53   54                                                  
CONECT   53   13   51   52                                                  
CONECT   54   52                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END
Download

3D PDB for HMDB0015468 (Digitoxin)

COMPND    HMDB0015468
HETATM    1  C1  UNL     1      13.412   1.550  -0.917  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.304   0.955  -0.076  1.00  0.00           C  
HETATM    3  O1  UNL     1      11.153   0.761  -0.826  1.00  0.00           O  
HETATM    4  C3  UNL     1      10.294  -0.153  -0.212  1.00  0.00           C  
HETATM    5  O2  UNL     1       9.007   0.035  -0.699  1.00  0.00           O  
HETATM    6  C4  UNL     1       8.104   0.360   0.311  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.527   1.738   0.124  1.00  0.00           C  
HETATM    8  O3  UNL     1       8.259   2.349  -0.912  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.095   1.736  -0.299  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.263   0.626   0.238  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.056   1.030   0.793  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.941   0.451   0.195  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.168  -0.400   1.181  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.655   0.472   2.161  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.977  -0.977   0.453  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.149   0.213  -0.004  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.092  -0.171  -0.486  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.094   0.297   0.317  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.006   1.289  -0.424  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.602   0.517  -1.560  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.531  -0.584  -1.126  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.759  -1.424  -2.378  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.872  -0.114  -0.666  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.557   0.872  -1.536  1.00  0.00           C  
HETATM   25  C19 UNL     1      -7.938   0.502  -1.959  1.00  0.00           C  
HETATM   26  C20 UNL     1      -8.837  -0.000  -0.861  1.00  0.00           C  
HETATM   27  C21 UNL     1      -9.959  -0.747  -1.544  1.00  0.00           C  
HETATM   28  C22 UNL     1      -9.393   1.077  -0.010  1.00  0.00           C  
HETATM   29  C23 UNL     1     -10.825   0.897   0.378  1.00  0.00           C  
HETATM   30  C24 UNL     1     -11.802   1.746   0.070  1.00  0.00           C  
HETATM   31  C25 UNL     1     -13.036   1.256   0.602  1.00  0.00           C  
HETATM   32  O7  UNL     1     -14.187   1.824   0.493  1.00  0.00           O  
HETATM   33  O8  UNL     1     -12.770   0.076   1.246  1.00  0.00           O  
HETATM   34  C26 UNL     1     -11.404  -0.195   1.179  1.00  0.00           C  
HETATM   35  C27 UNL     1      -8.586   1.101   1.274  1.00  0.00           C  
HETATM   36  C28 UNL     1      -8.008  -0.297   1.410  1.00  0.00           C  
HETATM   37  C29 UNL     1      -8.128  -0.962   0.059  1.00  0.00           C  
HETATM   38  O9  UNL     1      -8.807  -2.165   0.237  1.00  0.00           O  
HETATM   39  C30 UNL     1      -6.786  -1.307  -0.528  1.00  0.00           C  
HETATM   40  C31 UNL     1      -6.195  -2.451   0.225  1.00  0.00           C  
HETATM   41  C32 UNL     1      -4.824  -2.266   0.739  1.00  0.00           C  
HETATM   42  C33 UNL     1      -3.886  -1.447  -0.098  1.00  0.00           C  
HETATM   43  C34 UNL     1      -2.993  -0.741   0.872  1.00  0.00           C  
HETATM   44  O10 UNL     1       0.846   1.008  -0.893  1.00  0.00           O  
HETATM   45  C35 UNL     1       2.021   1.506  -0.394  1.00  0.00           C  
HETATM   46  C36 UNL     1       2.751   2.382  -1.384  1.00  0.00           C  
HETATM   47  O11 UNL     1       6.002  -0.145   1.168  1.00  0.00           O  
HETATM   48  C37 UNL     1       7.050  -0.704   0.439  1.00  0.00           C  
HETATM   49  C38 UNL     1       7.585  -1.903   1.214  1.00  0.00           C  
HETATM   50  C39 UNL     1      10.838  -1.528  -0.461  1.00  0.00           C  
HETATM   51  C40 UNL     1      12.286  -1.556  -0.055  1.00  0.00           C  
HETATM   52  O12 UNL     1      12.445  -2.616   0.849  1.00  0.00           O  
HETATM   53  C41 UNL     1      12.754  -0.307   0.620  1.00  0.00           C  
HETATM   54  O13 UNL     1      12.419  -0.279   1.987  1.00  0.00           O  
HETATM   55  H1  UNL     1      12.991   1.975  -1.849  1.00  0.00           H  
HETATM   56  H2  UNL     1      14.190   0.813  -1.162  1.00  0.00           H  
HETATM   57  H3  UNL     1      13.908   2.410  -0.390  1.00  0.00           H  
HETATM   58  H4  UNL     1      12.058   1.703   0.716  1.00  0.00           H  
HETATM   59  H5  UNL     1      10.277   0.008   0.882  1.00  0.00           H  
HETATM   60  H6  UNL     1       8.684   0.376   1.259  1.00  0.00           H  
HETATM   61  H7  UNL     1       7.687   2.378   1.017  1.00  0.00           H  
HETATM   62  H8  UNL     1       8.708   3.164  -0.639  1.00  0.00           H  
HETATM   63  H9  UNL     1       5.644   2.697   0.086  1.00  0.00           H  
HETATM   64  H10 UNL     1       5.984   1.809  -1.420  1.00  0.00           H  
HETATM   65  H11 UNL     1       5.035  -0.085  -0.583  1.00  0.00           H  
HETATM   66  H12 UNL     1       3.236  -0.232  -0.626  1.00  0.00           H  
HETATM   67  H13 UNL     1       2.801  -1.132   1.679  1.00  0.00           H  
HETATM   68  H14 UNL     1       2.140   0.379   3.013  1.00  0.00           H  
HETATM   69  H15 UNL     1       0.401  -1.576   1.186  1.00  0.00           H  
HETATM   70  H16 UNL     1       1.247  -1.640  -0.381  1.00  0.00           H  
HETATM   71  H17 UNL     1      -0.015   0.813   0.914  1.00  0.00           H  
HETATM   72  H18 UNL     1      -1.655   0.862   1.160  1.00  0.00           H  
HETATM   73  H19 UNL     1      -3.730   1.679   0.291  1.00  0.00           H  
HETATM   74  H20 UNL     1      -2.330   2.048  -0.848  1.00  0.00           H  
HETATM   75  H21 UNL     1      -2.734  -0.004  -2.068  1.00  0.00           H  
HETATM   76  H22 UNL     1      -3.993   1.213  -2.289  1.00  0.00           H  
HETATM   77  H23 UNL     1      -5.017  -2.461  -2.180  1.00  0.00           H  
HETATM   78  H24 UNL     1      -5.485  -0.896  -3.056  1.00  0.00           H  
HETATM   79  H25 UNL     1      -3.811  -1.458  -2.994  1.00  0.00           H  
HETATM   80  H26 UNL     1      -5.702   0.337   0.356  1.00  0.00           H  
HETATM   81  H27 UNL     1      -6.603   1.867  -1.033  1.00  0.00           H  
HETATM   82  H28 UNL     1      -6.005   1.085  -2.499  1.00  0.00           H  
HETATM   83  H29 UNL     1      -8.413   1.390  -2.430  1.00  0.00           H  
HETATM   84  H30 UNL     1      -7.879  -0.265  -2.763  1.00  0.00           H  
HETATM   85  H31 UNL     1      -9.800  -0.819  -2.662  1.00  0.00           H  
HETATM   86  H32 UNL     1     -10.043  -1.799  -1.215  1.00  0.00           H  
HETATM   87  H33 UNL     1     -10.945  -0.236  -1.442  1.00  0.00           H  
HETATM   88  H34 UNL     1      -9.261   2.084  -0.473  1.00  0.00           H  
HETATM   89  H35 UNL     1     -11.639   2.667  -0.506  1.00  0.00           H  
HETATM   90  H36 UNL     1     -11.326  -1.206   0.685  1.00  0.00           H  
HETATM   91  H37 UNL     1     -10.933  -0.243   2.198  1.00  0.00           H  
HETATM   92  H38 UNL     1      -9.212   1.383   2.147  1.00  0.00           H  
HETATM   93  H39 UNL     1      -7.766   1.845   1.216  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.991  -0.249   1.810  1.00  0.00           H  
HETATM   95  H41 UNL     1      -8.614  -0.821   2.186  1.00  0.00           H  
HETATM   96  H42 UNL     1      -8.970  -2.386   1.169  1.00  0.00           H  
HETATM   97  H43 UNL     1      -6.994  -1.669  -1.577  1.00  0.00           H  
HETATM   98  H44 UNL     1      -6.231  -3.418  -0.363  1.00  0.00           H  
HETATM   99  H45 UNL     1      -6.850  -2.710   1.113  1.00  0.00           H  
HETATM  100  H46 UNL     1      -4.385  -3.293   0.915  1.00  0.00           H  
HETATM  101  H47 UNL     1      -4.903  -1.851   1.788  1.00  0.00           H  
HETATM  102  H48 UNL     1      -3.229  -2.181  -0.653  1.00  0.00           H  
HETATM  103  H49 UNL     1      -2.447  -1.541   1.441  1.00  0.00           H  
HETATM  104  H50 UNL     1      -3.655  -0.256   1.635  1.00  0.00           H  
HETATM  105  H51 UNL     1       1.739   2.171   0.470  1.00  0.00           H  
HETATM  106  H52 UNL     1       3.099   3.310  -0.889  1.00  0.00           H  
HETATM  107  H53 UNL     1       2.096   2.698  -2.224  1.00  0.00           H  
HETATM  108  H54 UNL     1       3.610   1.759  -1.771  1.00  0.00           H  
HETATM  109  H55 UNL     1       6.657  -0.994  -0.537  1.00  0.00           H  
HETATM  110  H56 UNL     1       7.897  -2.673   0.479  1.00  0.00           H  
HETATM  111  H57 UNL     1       8.425  -1.540   1.836  1.00  0.00           H  
HETATM  112  H58 UNL     1       6.782  -2.293   1.874  1.00  0.00           H  
HETATM  113  H59 UNL     1      10.754  -1.730  -1.560  1.00  0.00           H  
HETATM  114  H60 UNL     1      10.239  -2.318   0.049  1.00  0.00           H  
HETATM  115  H61 UNL     1      12.958  -1.809  -0.922  1.00  0.00           H  
HETATM  116  H62 UNL     1      11.608  -2.701   1.374  1.00  0.00           H  
HETATM  117  H63 UNL     1      13.871  -0.307   0.583  1.00  0.00           H  
HETATM  118  H64 UNL     1      12.355   0.681   2.290  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   53   58
CONECT    3    4
CONECT    4    5   50   59
CONECT    5    6
CONECT    6    7   48   60
CONECT    7    8    9   61
CONECT    8   62
CONECT    9   10   63   64
CONECT   10   11   47   65
CONECT   11   12
CONECT   12   13   45   66
CONECT   13   14   15   67
CONECT   14   68
CONECT   15   16   69   70
CONECT   16   17   44   71
CONECT   17   18
CONECT   18   19   43   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   23   42
CONECT   22   77   78   79
CONECT   23   24   39   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   28   37
CONECT   27   85   86   87
CONECT   28   29   35   88
CONECT   29   30   30   34
CONECT   30   31   89
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   90   91
CONECT   35   36   92   93
CONECT   36   37   94   95
CONECT   37   38   39
CONECT   38   96
CONECT   39   40   97
CONECT   40   41   98   99
CONECT   41   42  100  101
CONECT   42   43  102
CONECT   43  103  104
CONECT   44   45
CONECT   45   46  105
CONECT   46  106  107  108
CONECT   47   48
CONECT   48   49  109
CONECT   49  110  111  112
CONECT   50   51  113  114
CONECT   51   52   53  115
CONECT   52  116
CONECT   53   54  117
CONECT   54  118
END
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SMILES for HMDB0015468 (Digitoxin)

[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
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INCHI for HMDB0015468 (Digitoxin)

InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC41H64O13
Average Molecular Weight764.9391
Monoisotopic Molecular Weight764.434692134
IUPAC Name4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one
Traditional Name4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one
CAS Registry Number71-63-6
SMILES
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
InChI Identifier
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChI KeyWDJUZGPOPHTGOT-XUDUSOBPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid lactones
Direct ParentCardenolide glycosides and derivatives
Alternative Parents
Substituents
  • Cardanolide-glycoside
  • Steroidal glycoside
  • Oligosaccharide
  • 14-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • 2-furanone
  • Oxane
  • Cyclic alcohol
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Tertiary alcohol
  • Lactone
  • Carboxylic acid ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial applicationEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point255.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.029 g/LNot Available
LogP1.85SANGSTER (1993)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • 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 DB01396 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01396 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 IDDB01396
Phenol Explorer Compound IDNot Available
FooDB IDFDB006525
KNApSAcK IDC00003617
Chemspider ID389987
KEGG Compound IDC06955
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDigitoxin
METLIN IDNot Available
PubChem Compound441207
PDB IDNot Available
ChEBI ID28544
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Kurowski V, Iven H, Djonlagic H: Treatment of a patient with severe digitoxin intoxication by Fab fragments of anti-digitalis antibodies. Intensive Care Med. 1992;18(7):439-42. [PubMed:1469187 ]
  2. Johansson S, Lindholm P, Gullbo J, Larsson R, Bohlin L, Claeson P: Cytotoxicity of digitoxin and related cardiac glycosides in human tumor cells. Anticancer Drugs. 2001 Jun;12(5):475-83. [PubMed:11395576 ]
  3. Hippius M, Humaid B, Sicker T, Hoffmann A, Gottler M, Hasford J: Adverse drug reaction monitoring--digitoxin overdosage in the elderly. Int J Clin Pharmacol Ther. 2001 Aug;39(8):336-43. [PubMed:11515708 ]
  4. Belz GG, Breithaupt-Grogler K, Osowski U: Treatment of congestive heart failure--current status of use of digitoxin. Eur J Clin Invest. 2001;31 Suppl 2:10-7. [PubMed:11525233 ]
  5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  6. 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 ]
  7. 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 ]
  8. 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 ]
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Cholesterol side-chain cleavage enzyme, mitochondrial
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the side-chain cleavage reaction of cholesterol to pregnenolone.
Gene Name:
CYP11A1
Uniprot ID:
P05108
Molecular weight:
60101.87
References
  1. Wang SW, Lin H, Hwang JJ, Wang PS: Inhibition of testosterone secretion by digitoxin in rat testicular interstitial cells. J Cell Biochem. 1999 Jul 1;74(1):74-80. [PubMed:10381263 ]
Enzyme Details
2. 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
3. Sodium/potassium-transporting ATPase subunit alpha-1
General function:
Involved in ATP binding
Specific function:
This is the catalytic component of the active enzyme, which catalyzes the hydrolysis of ATP coupled with the exchange of sodium and potassium ions across the plasma membrane. This action creates the electrochemical gradient of sodium and potassium ions, providing the energy for active transport of various nutrients.
Gene Name:
ATP1A1
Uniprot ID:
P05023
Molecular weight:
112895.01
References
  1. Chen JJ, Wang PS, Chien EJ, Wang SW: Direct inhibitory effect of digitalis on progesterone release from rat granulosa cells. Br J Pharmacol. 2001 Apr;132(8):1761-8. [PubMed:11309248 ]
  2. Marcus FI, Ryan JN, Stafford MG: The reactivity of derivatives of digoxin and digitoxin as measured by the Na-K-atpase displacement assay and by radioimmunoassay. J Lab Clin Med. 1975 Apr;85(4):610-20. [PubMed:123547 ]
  3. Prignitz R, Frohlich D, Hoffmeister G: [Influence of roentgen rays on electrolyte changes and metabolism of the myocardium. VII. Radiation-induced inhibition of the sodium- and potassium--activated microscomal-trasport ATPase]. Strahlentherapie. 1976 Apr;151(4):356-65. [PubMed:131389 ]
  4. Bluschke V, Bonn R, Greeff K: Increase in the (Na+ + K+)-ATPase activity in heart muscle after chronic treatment with digitoxin or potassium deficient diet. Eur J Pharmacol. 1976 May;37(1):189-91. [PubMed:132355 ]
  5. Fricke U: [New aspects on the mode of action of cardiac glycosides]. Fortschr Med. 1976 Nov 11;94(32):1037-45. [PubMed:136410 ]
  6. Hauck C, Potter T, Bartz M, Wittwer T, Wahlers T, Mehlhorn U, Scheiner-Bobis G, McDonough AA, Bloch W, Schwinger RH, Muller-Ehmsen J: Isoform specificity of cardiac glycosides binding to human Na+,K+-ATPase alpha1beta1, alpha2beta1 and alpha3beta1. Eur J Pharmacol. 2009 Nov 10;622(1-3):7-14. doi: 10.1016/j.ejphar.2009.08.039. Epub 2009 Sep 12. [PubMed:19751721 ]

Transporters

Enzyme Details
1. 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. Pauli-Magnus C, Murdter T, Godel A, Mettang T, Eichelbaum M, Klotz U, Fromm MF: P-glycoprotein-mediated transport of digitoxin, alpha-methyldigoxin and beta-acetyldigoxin. Naunyn Schmiedebergs Arch Pharmacol. 2001 Mar;363(3):337-43. [PubMed:11284449 ]
Enzyme Details
2. Solute carrier organic anion transporter family member 1A2
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as sulfobromophthalein (BSP) and conjugated (taurocholate) and unconjugated (cholate) bile acids
Gene Name:
SLCO1A2
Uniprot ID:
P46721
Molecular weight:
74144.1
References
  1. Bossuyt X, Muller M, Hagenbuch B, Meier PJ: Polyspecific drug and steroid clearance by an organic anion transporter of mammalian liver. J Pharmacol Exp Ther. 1996 Mar;276(3):891-6. [PubMed:8786566 ]
Enzyme Details
3. Solute carrier organic anion transporter family member 4C1
General function:
Involved in transporter activity
Specific function:
Organic anion transporter, capable of transporting pharmacological substances such as digoxin, ouabain, thyroxine, methotrexate and cAMP. May participate in the regulation of membrane transport of ouabain. Involved in the uptake of the dipeptidyl peptidase-4 inhibitor sitagliptin and hence may play a role in its transport into and out of renal proximal tubule cells. May be involved in the first step of the transport pathway of digoxin and various compounds into the urine in the kidney. May be involved in sperm maturation by enabling directed movement of organic anions and compounds within or between cells. This ion- transporting process is important to maintain the strict epididymal homeostasis necessary for sperm maturation. May have a role in secretory functions since seminal vesicle epithelial cells are assumed to secrete proteins involved in decapacitation by modifying surface proteins to facilitate the acquisition of the ability to fertilize the egg
Gene Name:
SLCO4C1
Uniprot ID:
Q6ZQN7
Molecular weight:
78947.5
References
  1. Mikkaichi T, Suzuki T, Onogawa T, Tanemoto M, Mizutamari H, Okada M, Chaki T, Masuda S, Tokui T, Eto N, Abe M, Satoh F, Unno M, Hishinuma T, Inui K, Ito S, Goto J, Abe T: Isolation and characterization of a digoxin transporter and its rat homologue expressed in the kidney. Proc Natl Acad Sci U S A. 2004 Mar 9;101(10):3569-74. Epub 2004 Mar 1. [PubMed:14993604 ]