3-(3,5-DIMETHOXYPHENYL)-2-(2-((4AR,6AS,6BR,8AR,10S,12AR,12BR,14BR)-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-ICOSAHYDROPICEN-4A-YL)ACETAMIDO)PROPANOIC 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 WCDUYPHCTYFPFV-WSDLEVPVSA-N
Smiles COc1cc(CC(NC(=O)C[C@]23CCC(C)(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=O)O)cc(OC)c1
InChI
InChI=1S/C42H63NO6/c1-37(2)16-18-42(25-35(45)43-31(36(46)47)22-26-20-27(48-8)23-28(21-26)49-9)19-17-40(6)29(30(42)24-37)10-11-33-39(5)14-13-34(44)38(3,4)32(39)12-15-41(33,40)7/h10,20-21,23,30-34,44H,11-19,22,24-25H2,1-9H3,(H,43,45)(H,46,47)/t30-,31?,32-,33+,34-,39-,40+,41+,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H63NO6
Molecular Weight 677.95
AlogP 7.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 105.09
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 49.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 630-630 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 630-630 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2262830
PubChem 76323096
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