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)-3-(4-NITROPHENYL)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 OULNIKZBAYUULR-WGLDCMSFSA-N
Smiles CC1(C)CC[C@]2(CC(=O)NC(Cc3ccc(cc3)[N+](=O)[O-])C(=O)O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]2C1
InChI
InChI=1S/C40H58N2O6/c1-35(2)18-20-40(24-33(44)41-29(34(45)46)22-25-8-10-26(11-9-25)42(47)48)21-19-38(6)27(28(40)23-35)12-13-31-37(5)16-15-32(43)36(3,4)30(37)14-17-39(31,38)7/h8-12,28-32,43H,13-24H2,1-7H3,(H,41,44)(H,45,46)/t28-,29?,30-,31+,32-,37-,38+,39+,40+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H58N2O6
Molecular Weight 662.9
AlogP 7.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 132.44
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 48.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 450-450 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 450-450 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263115
PubChem 76312266
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