Hmdb loader

Showing metabocard for Chandalone (HMDB0304612)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 11:07:09 UTC
Update Date2021-09-24 11:07:09 UTC
HMDB IDHMDB0304612
Secondary Accession NumbersNone
Metabolite Identification
Common NameChandalone
DescriptionChandalone belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Based on a literature review very few articles have been published on Chandalone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304612 (Chandalone)


  Mrv1652309272007452D          

 30 33  0  0  0  0            999 V2000
 2499.5053 2500.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9341 2500.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0775 2499.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7920 2498.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7920 2498.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5064 2497.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0775 2497.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5064 2500.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3630 2500.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3630 2501.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0775 2501.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7920 2501.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7920 2500.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0775 2500.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5053 2503.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5053 2501.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0762 2501.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3617 2501.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0762 2503.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7907 2502.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7907 2501.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9341 2501.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2196 2501.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2196 2502.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9341 2503.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6486 2502.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6486 2501.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3617 2502.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9492 2503.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5648 2502.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 16  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 22  2  2  0  0  0  0
 15 24  2  0  0  0  0
 23 16  2  0  0  0  0
 27 10  1  0  0  0  0
 28 19  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304612 (Chandalone)

HMDB0304612
     RDKit          3D
Chandalone
 54 57  0  0  0  0  0  0  0  0999 V2000
    7.9850    0.9422   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707    1.1345    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    1.3296    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    1.1398    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    0.9605   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.1315   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    0.2243   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.7247   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.2942    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    0.7396    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    1.1143    1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    0.5830    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    1.0216    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    0.4406    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -0.6171   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -1.0339   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -2.0700   -1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -0.4490   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.9024   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.8566   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.1985   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440   -0.7801   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539    0.3313    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8602    1.3900   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024   -0.1935    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780    0.8412    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.0539   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -2.4356   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -1.4687   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.8926   -0.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817    1.8353   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003    0.0959   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400    0.7204   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    1.6024    2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744    0.3637    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    2.1364    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    1.3002    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    0.7672   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    1.9388   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.2988   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.2605    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    1.8360    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -2.5898   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264   -2.0254   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7258   -1.2628   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7066    1.7554    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2003    1.0445   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257    2.3010   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517   -0.7680    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2785    0.6740    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7028   -0.8451    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.8077   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -3.4851   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520   -1.2368   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 19  9  1  0
 18 12  1  0
 26 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 13 42  1  0
 17 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
M  END
Download

3D SDF for HMDB0304612 (Chandalone)


  Mrv1652309272007452D          

 30 33  0  0  0  0            999 V2000
 2499.5053 2500.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9341 2500.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0775 2499.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7920 2498.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7920 2498.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5064 2497.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0775 2497.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.5064 2500.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3630 2500.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3630 2501.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0775 2501.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7920 2501.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7920 2500.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0775 2500.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5053 2503.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5053 2501.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0762 2501.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3617 2501.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.0762 2503.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7907 2502.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7907 2501.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9341 2501.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2196 2501.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.2196 2502.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9341 2503.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6486 2502.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.6486 2501.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3617 2502.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.9492 2503.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5648 2502.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 16  1  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 22  2  2  0  0  0  0
 15 24  2  0  0  0  0
 23 16  2  0  0  0  0
 27 10  1  0  0  0  0
 28 19  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304612

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC(=C1)C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O5/c1-14(2)5-6-16-11-15(7-8-19(16)26)18-13-29-21-12-20-17(9-10-25(3,4)30-20)23(27)22(21)24(18)28/h5,7-13,26-27H,6H2,1-4H3

> <INCHI_KEY>
MSKODIWLGXEVTN-UHFFFAOYSA-N

> <FORMULA>
C25H24O5

> <MOLECULAR_WEIGHT>
404.462

> <EXACT_MASS>
404.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.589747015840125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.009628112666666

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.780440128298995

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.225501631480916

> <JCHEM_PKA_STRONGEST_BASIC>
-4.793071656136678

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
118.33819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chandalone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304612 (Chandalone)

HMDB0304612
     RDKit          3D
Chandalone
 54 57  0  0  0  0  0  0  0  0999 V2000
    7.9850    0.9422   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707    1.1345    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    1.3296    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7773    1.1398    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683    0.9605   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.1315   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    0.2243   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -0.7247   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.2942    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    0.7396    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385    1.1143    1.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    0.5830    0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852    1.0216    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    0.4406    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -0.6171   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577   -1.0339   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -2.0700   -1.6474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -0.4490   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.9024   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.8566   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298   -1.1985   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440   -0.7801   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0539    0.3313    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8602    1.3900   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024   -0.1935    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780    0.8412    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.0539   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -2.4356   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -1.4687   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -1.8926   -0.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6817    1.8353   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7003    0.0959   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5400    0.7204   -1.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    1.6024    2.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744    0.3637    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4793    2.1364    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    1.3002    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    0.7672   -1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    1.9388   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    1.2988   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.2605    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    1.8360    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -2.5898   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264   -2.0254   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7258   -1.2628   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7066    1.7554    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2003    1.0445   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2257    2.3010   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517   -0.7680    1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2785    0.6740    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7028   -0.8451    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.8077   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -3.4851   -0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520   -1.2368   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29  6  1  0
 19  9  1  0
 18 12  1  0
 26 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 13 42  1  0
 17 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 27 52  1  0
 28 53  1  0
 30 54  1  0
M  END
Download

PDB for HMDB0304612 (Chandalone)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    4665.7434667.680   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    4668.4104667.680   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    4672.4114665.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4673.7454664.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4673.7454663.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4675.0794662.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4672.4114662.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    4675.0794666.910   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    4671.0784667.680   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4671.0784669.220   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4672.4114669.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4673.7454669.220   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4673.7454667.680   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    4672.4114666.910   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    4665.7434672.300   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    4665.7434669.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    4663.0764669.220   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    4661.7424669.990   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    4663.0764672.300   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    4664.4094671.530   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4664.4094669.990   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4668.4104669.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4667.0774669.990   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4667.0774671.530   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    4668.4104672.300   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    4669.7444671.530   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4669.7444669.990   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4661.7424671.530   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4660.9724672.864   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4660.2544671.132   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   22                                                            
CONECT    3    4   14                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8   13                                                            
CONECT    9   10   14                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14    8                                                  
CONECT   14   13    9    3                                                  
CONECT   15   20   24                                                       
CONECT   16    1   21   23                                                  
CONECT   17   18   21                                                       
CONECT   18   17   28                                                       
CONECT   19   20   28                                                       
CONECT   20   21   19   15                                                  
CONECT   21   17   20   16                                                  
CONECT   22   23   27    2                                                  
CONECT   23   22   24   16                                                  
CONECT   24   23   25   15                                                  
CONECT   25   24   26                                                       
CONECT   26   27   25                                                       
CONECT   27   22   26   10                                                  
CONECT   28   19   18   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END
Download

3D PDB for HMDB0304612 (Chandalone)

COMPND    HMDB0304612
HETATM    1  C1  UNL     1       7.985   0.942  -0.692  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.071   1.135   0.443  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.702   1.330   1.779  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.777   1.140   0.322  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.968   0.960  -0.919  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.978  -0.132  -0.689  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.655   0.224  -0.411  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.690  -0.725  -0.175  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.329  -0.294   0.108  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.093   0.740   0.986  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.138   1.114   1.228  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.208   0.583   0.697  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.485   1.022   0.991  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.587   0.441   0.415  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.442  -0.617  -0.490  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.158  -1.034  -0.765  1.00  0.00           C  
HETATM   17  O2  UNL     1      -2.955  -2.070  -1.647  1.00  0.00           O  
HETATM   18  C16 UNL     1      -2.028  -0.449  -0.184  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.756  -0.902  -0.491  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.616  -1.857  -1.306  1.00  0.00           O  
HETATM   21  C18 UNL     1      -5.630  -1.199  -1.072  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.844  -0.780  -0.790  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.054   0.331   0.156  1.00  0.00           C  
HETATM   24  C21 UNL     1      -7.860   1.390  -0.579  1.00  0.00           C  
HETATM   25  C22 UNL     1      -7.902  -0.193   1.315  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.878   0.841   0.675  1.00  0.00           O  
HETATM   27  C23 UNL     1       1.994  -2.054  -0.204  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.280  -2.436  -0.473  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.252  -1.469  -0.711  1.00  0.00           C  
HETATM   30  O5  UNL     1       5.528  -1.893  -0.979  1.00  0.00           O  
HETATM   31  H1  UNL     1       8.682   1.835  -0.762  1.00  0.00           H  
HETATM   32  H2  UNL     1       8.700   0.096  -0.444  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.540   0.720  -1.656  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.991   1.602   2.562  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.174   0.364   2.114  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.479   2.136   1.672  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.217   1.300   1.283  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.586   0.767  -1.807  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.411   1.939  -1.027  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.428   1.299  -0.392  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.924   1.261   1.492  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.597   1.836   1.687  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.651  -2.590  -2.143  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.526  -2.025  -1.780  1.00  0.00           H  
HETATM   45  H15 UNL     1      -7.726  -1.263  -1.266  1.00  0.00           H  
HETATM   46  H16 UNL     1      -8.707   1.755   0.021  1.00  0.00           H  
HETATM   47  H17 UNL     1      -8.200   1.044  -1.577  1.00  0.00           H  
HETATM   48  H18 UNL     1      -7.226   2.301  -0.786  1.00  0.00           H  
HETATM   49  H19 UNL     1      -7.252  -0.768   1.977  1.00  0.00           H  
HETATM   50  H20 UNL     1      -8.279   0.674   1.894  1.00  0.00           H  
HETATM   51  H21 UNL     1      -8.703  -0.845   0.940  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.210  -2.808  -0.012  1.00  0.00           H  
HETATM   53  H23 UNL     1       3.510  -3.485  -0.493  1.00  0.00           H  
HETATM   54  H24 UNL     1       6.252  -1.237  -1.166  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7    7   29
CONECT    7    8   40
CONECT    8    9   27   27
CONECT    9   10   10   19
CONECT   10   11   41
CONECT   11   12
CONECT   12   13   13   18
CONECT   13   14   42
CONECT   14   15   15   26
CONECT   15   16   21
CONECT   16   17   18   18
CONECT   17   43
CONECT   18   19
CONECT   19   20   20
CONECT   21   22   22   44
CONECT   22   23   45
CONECT   23   24   25   26
CONECT   24   46   47   48
CONECT   25   49   50   51
CONECT   27   28   52
CONECT   28   29   29   53
CONECT   29   30
CONECT   30   54
END
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SMILES for HMDB0304612 (Chandalone)

CC(C)=CCC1=C(O)C=CC(=C1)C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O
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INCHI for HMDB0304612 (Chandalone)

InChI=1S/C25H24O5/c1-14(2)5-6-16-11-15(7-8-19(16)26)18-13-29-21-12-20-17(9-10-25(3,4)30-20)23(27)22(21)24(18)28/h5,7-13,26-27H,6H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ChandalonPhytoBank
Chemical FormulaC25H24O5
Average Molecular Weight404.462
Monoisotopic Molecular Weight404.162373873
IUPAC Name5-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one
Traditional Namechandalone
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=C(O)C=CC(=C1)C1=COC2=CC3=C(C=CC(C)(C)O3)C(O)=C2C1=O
InChI Identifier
InChI=1S/C25H24O5/c1-14(2)5-6-16-11-15(7-8-19(16)26)18-13-29-21-12-20-17(9-10-25(3,4)30-20)23(27)22(21)24(18)28/h5,7-13,26-27H,6H2,1-4H3
InChI KeyMSKODIWLGXEVTN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavans
Direct Parent6-prenylated isoflavanones
Alternative Parents
Substituents
  • 6-prenylated isoflavanone
  • Isoflavone
  • Hydroxyisoflavonoid
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.43ALOGPS
logP6.01ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)7.23ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity118.34 m³·mol⁻¹ChemAxon
Polarizability44.59 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+201.79332859911
AllCCS[M+H-H2O]+198.94532859911
AllCCS[M+Na]+205.17832859911
AllCCS[M+NH4]+204.42432859911
AllCCS[M-H]-196.42932859911
AllCCS[M+Na-2H]-196.31732859911
AllCCS[M+HCOO]-196.36732859911
DeepCCS[M+H]+194.93730932474
DeepCCS[M-H]-192.57930932474
DeepCCS[M-2H]-225.88630932474
DeepCCS[M+Na]+201.11430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 10V, Positive-QTOFsplash10-0a4i-2106900000-317041c8c37210c0d4012019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 20V, Positive-QTOFsplash10-0a4j-5109100000-af49faa83921281dba2d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 40V, Positive-QTOFsplash10-066r-9406000000-849bb38350d8dea4fa732019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 10V, Negative-QTOFsplash10-0udi-0001900000-517e3559497dd90afe7e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 20V, Negative-QTOFsplash10-0udi-0048900000-c6115c4cba9e62f3b1492019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 40V, Negative-QTOFsplash10-0173-0289000000-f17ee52f8b26b1741d082019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 10V, Positive-QTOFsplash10-0a4i-0005900000-e054417dca06032e30d12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 20V, Positive-QTOFsplash10-0f6t-0009400000-50fe1bb9ea7e562669422021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 40V, Positive-QTOFsplash10-053g-2039000000-4a565605f7a595412e1d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 10V, Negative-QTOFsplash10-0udi-0000900000-565bc036ea44ce3f33402021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 20V, Negative-QTOFsplash10-0udi-0003900000-73bcfbb9ce50a965391b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chandalone 40V, Negative-QTOFsplash10-0904-0109000000-872977a84a9d5a01680d2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093563
KNApSAcK IDC00009513
Chemspider ID24842773
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12302850
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available