Phyto4Health

Bufarenogin

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL2385665
PubChem: 167607
IUPAC: 5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Standard InChI: InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21-,22+,23+,24+/m1/s1
Standard InChI Key: SOGONHOGEFLVPE-PUVOGLICSA-N
SMILES: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C

Molecular propeties

AlogP: 2.39
Hydrogen bonds acceptors: 6
Hydrogen bonds donors: 3
Rotatable bonds: 1
Number of rings: 5
Molecular Weight: 416.22
Topological polar surface area: 104
Number of aromatic rings: 1
Fsp3: 0.75
Number of carbons: 24

Plant sources

Part of plant Plant name Ref.
PlantRhaponticum carthamoides

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.