(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-CARBOXAMIDE

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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 NVQBNTKUZNYNRP-GTOFXWBISA-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)N
InChI
InChI=1S/C30H49NO2/c1-25(2)14-16-30(24(31)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,32H,9-18H2,1-7H3,(H2,31,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H49NO2
Molecular Weight 455.72
AlogP 5.82
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 63.32
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 4760-4760 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4760-4760 - - -

Cross References

Resources Reference
ChEMBL CHEMBL461344
PubChem 44563282
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