LUPENYL ACETATE

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Synonyms
Molecule Category Free-form
UNII WJ3A89G0H6
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 ODSSDTBFHAYYMD-YOJQYFTNSA-N
Smiles CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
InChI
InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H52O2
Molecular Weight 468.75
AlogP 7.78
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 38.92

Cross References

Resources Reference
ChEMBL CHEMBL453802
FDA SRS WJ3A89G0H6
PubChem 92157
SureChEMBL SCHEMBL936136
ZINC ZINC04097722
CONTENTS