Phyto4Health

20R,21-Epoxyresibufogenin

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL521034
PubChem: 10092398
IUPAC: (1R,6R)-6-[(1R,2S,4R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]-2,7-dioxabicyclo[4.1.0]hept-4-en-3-one
Standard InChI: InChI=1S/C24H32O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13-18,20,25H,3-6,8-9,11-12H2,1-2H3/t13-,14+,15+,16-,17+,18-,20+,21+,22-,23-,24-/m1/s1
Standard InChI Key: JZDMFDWKCWMAMI-LXXIVLROSA-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]2[C@@]12C=CC(=O)O[C@H]2O1)C)C

Molecular propeties

AlogP: 3.35
Hydrogen bonds acceptors: 5
Hydrogen bonds donors: 1
Rotatable bonds: 1
Number of rings: 7
Molecular Weight: 400.22
Topological polar surface area: 71.6
Number of aromatic rings: 0
Fsp3: 0.875
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.