(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-(3-CARBOXYBENZYLOXY)-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 PGQYDENFZPYITQ-RDDJMYFXSA-N
Smiles CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6cccc(c6)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
InChI
InChI=1S/C38H54O5/c1-33(2)17-19-38(32(41)42)20-18-36(6)26(27(38)22-33)11-12-29-35(5)15-14-30(34(3,4)28(35)13-16-37(29,36)7)43-23-24-9-8-10-25(21-24)31(39)40/h8-11,21,27-30H,12-20,22-23H2,1-7H3,(H,39,40)(H,41,42)/t27-,28-,29+,30-,35-,36+,37+,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H54O5
Molecular Weight 590.83
AlogP 8.07
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 83.83
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 620-620 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 620-620 - - -

Cross References

Resources Reference
ChEMBL CHEMBL506556
PubChem 44563446
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