Phyto4Health

21-Hydroxypregna-4,6-Diene-3,12,20-Trione

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL216149
PubChem: 16104852
IUPAC: (8R,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
Standard InChI: InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-17,22H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,20-,21-/m0/s1
Standard InChI Key: BORCINXYCLOGNE-QPQISGKWSA-N
SMILES: OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C

Molecular propeties

AlogP: 2.65
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 1
Rotatable bonds: 2
Number of rings: 4
Molecular Weight: 342.18
Topological polar surface area: 71.4
Number of aromatic rings: 0
Fsp3: 0.667
Number of carbons: 21

Plant sources

Part of plant Plant name Ref.
PlantMalva sylvestris
PlantNerium oleander

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.