OLEANOLIC ACID 3-O-SUCCINATE

/static/temp/default.svg Search structure
Synonyms
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 ZLVQQEYNCCJVLQ-VGBCDPHKSA-N
Smiles CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
InChI
InChI=1S/C34H52O6/c1-29(2)16-18-34(28(38)39)19-17-32(6)21(22(34)20-29)8-9-24-31(5)14-13-25(40-27(37)11-10-26(35)36)30(3,4)23(31)12-15-33(24,32)7/h8,22-25H,9-20H2,1-7H3,(H,35,36)(H,38,39)/t22-,23-,24+,25-,31-,32+,33+,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H52O6
Molecular Weight 556.77
AlogP 6.67
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 100.9
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 5970-5970 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 5970-5970 - - -

Cross References

Resources Reference
ChEMBL CHEMBL446073
CONTENTS