Phyto4Health

Bufotalin

Representations & DB's id

ChEBI: CHEBI:80799
ChEMBL: CHEMBL463064
PubChem: 12302120
IUPAC: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Standard InChI: InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1
Standard InChI Key: VOZHMAYHYHEWBW-NVOOAVKYSA-N
SMILES: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C

Molecular propeties

AlogP: 3.78
Hydrogen bonds acceptors: 6
Hydrogen bonds donors: 2
Rotatable bonds: 2
Number of rings: 5
Molecular Weight: 444.25
Topological polar surface area: 93.1
Number of aromatic rings: 1
Fsp3: 0.769
Number of carbons: 26

Plant sources

Part of plant Plant name Ref.
PlantRhaponticum carthamoides

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.