Phyto4Health

20S,21-Epoxy-resibufogenin formate

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL455361
PubChem: 11026341
IUPAC: [(1R,2S,4R,6S,7R,10S,11S,14S,16R)-7,11-dimethyl-6-[(1R,6R)-3-oxo-2,7-dioxabicyclo[4.1.0]hept-4-en-6-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate
Standard InChI: InChI=1S/C25H32O6/c1-22-8-5-15(28-13-26)11-14(22)3-4-17-16(22)6-9-23(2)18(12-19-25(17,23)30-19)24-10-7-20(27)29-21(24)31-24/h7,10,13-19,21H,3-6,8-9,11-12H2,1-2H3/t14-,15+,16+,17-,18+,19-,21+,22+,23-,24-,25-/m1/s1
Standard InChI Key: CMYYMVGNLZUIOQ-PKLRSUGZSA-N
SMILES: O=CO[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2[C@@]12C=CC(=O)O[C@H]2O1)C)C

Molecular propeties

AlogP: 3.53
Hydrogen bonds acceptors: 6
Hydrogen bonds donors: 0
Rotatable bonds: 3
Number of rings: 7
Molecular Weight: 428.22
Topological polar surface area: 77.7
Number of aromatic rings: 0
Fsp3: 0.84
Number of carbons: 25

Plant sources

Part of plant Plant name Ref.
PlantRhaponticum carthamoides

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.