Phyto4Health

19-Oxobufalin

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL465906
PubChem: 10883889
IUPAC: (3S,5R,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Standard InChI: InChI=1S/C24H32O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,13-14,16-20,26,28H,3-4,6-12H2,1H3/t16-,17+,18-,19+,20-,22-,23-,24+/m1/s1
Standard InChI Key: STSJQAAJJHGCMJ-KLAFWMLLSA-N
SMILES: O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)O

Molecular propeties

AlogP: 3.42
Hydrogen bonds acceptors: 5
Hydrogen bonds donors: 2
Rotatable bonds: 2
Number of rings: 5
Molecular Weight: 400.22
Topological polar surface area: 83.8
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.