11-((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-CARBONYLOXY)UNDECANOIC 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 WWHJCGNAVLGRQA-DRSVJKCWSA-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)OCCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H68O5/c1-36(2)23-25-41(35(45)46-27-15-13-11-9-8-10-12-14-16-34(43)44)26-24-39(6)29(30(41)28-36)17-18-32-38(5)21-20-33(42)37(3,4)31(38)19-22-40(32,39)7/h17,30-33,42H,8-16,18-28H2,1-7H3,(H,43,44)/t30-,31-,32+,33-,38-,39+,40+,41-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H68O5
Molecular Weight 640.98
AlogP 9.92
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 83.83
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 46.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 720-720 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 720-720 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263120
PubChem 76308572
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