(2S,4S,4AR,6AS,6BR,10S,12AR)-4,10-DIHYDROXY-2,4A,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-2-CARBOXYLIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JTBGJQZJEYVBJZ-XZUJYMJWSA-N
Smiles CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2CC=C4C5C[C@@](C)(C[C@H](O)[C@]5(C)CC[C@@]34C)C(=O)O
InChI
InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20?,21?,22-,23-,26-,27+,28-,29+,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H48O4
Molecular Weight 472.7
AlogP 5.35
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 77.76
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 75857.76 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 75857.76 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261551
PubChem 9982266
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