(4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-N-BENZYL-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 YWXYIQJXIIUZMR-GBVPUKILSA-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)NCc6ccccc6
InChI
InChI=1S/C37H55NO2/c1-32(2)19-21-37(31(40)38-24-25-11-9-8-10-12-25)22-20-35(6)26(27(37)23-32)13-14-29-34(5)17-16-30(39)33(3,4)28(34)15-18-36(29,35)7/h8-13,27-30,39H,14-24H2,1-7H3,(H,38,40)/t27-,28-,29+,30-,34-,35+,36+,37-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H55NO2
Molecular Weight 545.84
AlogP 7.61
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 49.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 8100-8100 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 8100-8100 - - -

Cross References

Resources Reference
ChEMBL CHEMBL510912
PubChem 44563343
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