Phyto4Health

Bufogenin

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL250172
PubChem: 6917974
IUPAC: 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Standard InChI: InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
Standard InChI Key: ATLJNLYIJOCWJE-CWMZOUAVSA-N
SMILES: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C

Molecular propeties

AlogP: 4.26
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 1
Rotatable bonds: 1
Number of rings: 6
Molecular Weight: 384.23
Topological polar surface area: 59.1
Number of aromatic rings: 1
Fsp3: 0.792
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.
Potency13335.9 nMGemininO75496
Potency8414.4 nMGemininO75496