guggulsterone   Click here for help

GtoPdb Ligand ID: 2745

Synonyms: E-guggulsterone | guggulsterones E | pregna-4,17-diene-3,16-dione
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 34.14
Molecular weight 312.21
XLogP 4.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC=C1C(=O)CC2C1(C)CCC1C2CCC2=CC(=O)CCC12C
Isomeric SMILES C/C=C\1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1
InChI Key WDXRGPWQVHZTQJ-AUKWTSKRSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
(8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
Synonyms Click here for help
E-guggulsterone | guggulsterones E | pregna-4,17-diene-3,16-dione
Database Links Click here for help
BindingDB Ligand 50226465
CAS Registry No. 95975-55-6 (source: Scifinder)
ChEMBL Ligand CHEMBL402063
GtoPdb PubChem SID 135652690
PubChem CID 6439929
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Wikipedia Guggulsterone