Phyto4Health

20R-Hydroxypregna-4,6-Diene-3,12-Dione

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL376854
PubChem: 16104854
IUPAC: (8R,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
Standard InChI: InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,12,15-18,22H,6-9,11H2,1-3H3/t12-,15+,16-,17+,18+,20+,21-/m1/s1
Standard InChI Key: AXIMAQIOARWDAI-LYJJHTRHSA-N
SMILES: O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@H](O)C)C)C

Molecular propeties

AlogP: 3.47
Hydrogen bonds acceptors: 3
Hydrogen bonds donors: 1
Rotatable bonds: 1
Number of rings: 4
Molecular Weight: 328.2
Topological polar surface area: 54.4
Number of aromatic rings: 0
Fsp3: 0.714
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.