9-((4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-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-CARBONYLOXY)NONANOIC ACID

/static/temp/default.svg Search structure
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 HSWPKGWNSMQBRD-IRILJHRSSA-N
Smiles CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCCCCCCCCC(=O)O
InChI
InChI=1S/C39H64O5/c1-34(2)21-23-39(33(43)44-25-13-11-9-8-10-12-14-32(41)42)24-22-37(6)27(28(39)26-34)15-16-30-36(5)19-18-31(40)35(3,4)29(36)17-20-38(30,37)7/h15,28-31,40H,8-14,16-26H2,1-7H3,(H,41,42)/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H64O5
Molecular Weight 612.92
AlogP 9.0
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 83.83
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 780-780 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 780-780 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263119
PubChem 76319510
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