2-((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-CARBOXAMIDO)PENTANEDIOIC 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 BOBKRMCZDBZVBN-ROAICNSPSA-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)NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C35H55NO6/c1-30(2)16-18-35(29(42)36-23(28(40)41)9-11-27(38)39)19-17-33(6)21(22(35)20-30)8-10-25-32(5)14-13-26(37)31(3,4)24(32)12-15-34(25,33)7/h8,22-26,37H,9-20H2,1-7H3,(H,36,42)(H,38,39)(H,40,41)/t22-,23?,24-,25+,26-,32-,33+,34+,35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H55NO6
Molecular Weight 585.81
AlogP 5.69
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 123.93
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 42.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 16350-16350.01 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 16350-16350.01 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263122
PubChem 76330348
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