[((4AS,6AS,6BR,10S,12AR,14BS)-10-HYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-OCTADECAHYDRO-2H-PICENE-4A-CARBONYL)-AMINO]-ACETIC 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 FOBHBBTYJRZXOU-HLGZDHECSA-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)NCC(=O)O
InChI
InChI=1S/C32H51NO4/c1-27(2)14-16-32(26(37)33-19-25(35)36)17-15-30(6)20(21(32)18-27)8-9-23-29(5)12-11-24(34)28(3,4)22(29)10-13-31(23,30)7/h8,21-24,34H,9-19H2,1-7H3,(H,33,37)(H,35,36)/t21-,22-,23+,24-,29-,30+,31+,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H51NO4
Molecular Weight 513.75
AlogP 5.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 86.63
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 15439.99-15440 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 15439.99-15440 - - -

Cross References

Resources Reference
ChEMBL CHEMBL457064
PubChem 44563279
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