Phyto4Health

12beta-Hydroxyresibufogenin

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL456431
PubChem: 15513541
IUPAC: 5-[(1R,2S,4R,6R,7S,8R,10S,11S,14S,16R)-8,14-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Standard InChI: InChI=1S/C24H32O5/c1-22-8-7-15(25)9-14(22)4-5-16-18(22)10-19(26)23(2)17(11-20-24(16,23)29-20)13-3-6-21(27)28-12-13/h3,6,12,14-20,25-26H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,18+,19-,20-,22+,23+,24-/m1/s1
Standard InChI Key: DUDKFSOZKFNNCE-FEHGIAQLSA-N
SMILES: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C

Molecular propeties

AlogP: 3.23
Hydrogen bonds acceptors: 5
Hydrogen bonds donors: 2
Rotatable bonds: 1
Number of rings: 6
Molecular Weight: 400.22
Topological polar surface area: 79.3
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.