(4AS,6AS,6BR,8AS,12AS,12BR,14BS)-2,2,6A,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-4A-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 MXEMKMNFLXVQBW-CDNBJWEZSA-N
Smiles CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
InChI
InChI=1S/C30H48O2/c1-25(2)15-17-30(24(31)32)18-16-28(6)20(21(30)19-25)9-10-23-27(5)13-8-12-26(3,4)22(27)11-14-29(23,28)7/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)/t21-,22-,23+,27-,28+,29+,30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H48O2
Molecular Weight 440.7
AlogP 7.55
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.29
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 2610-2610 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2610-2610 - - -

Cross References

Resources Reference
ChEMBL CHEMBL472896
PubChem 14208454
SureChEMBL SCHEMBL178210
CONTENTS