Phyto4Health

Cinobufotalin

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL517341
PubChem: 259776
IUPAC: [(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
Standard InChI: InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
Standard InChI Key: KBKUJJFDSHBPPA-ZNCGZLKOSA-N
SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C

Molecular propeties

AlogP: 2.91
Hydrogen bonds acceptors: 7
Hydrogen bonds donors: 2
Rotatable bonds: 2
Number of rings: 6
Molecular Weight: 458.23
Topological polar surface area: 106
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.
Potency1122 nMRas-related protein Rab-9AP51151
Potency1258.9 nMNiemann-Pick C1 proteinO15118
Potency58 nMNuclear factor erythroid 2-related factor 2Q16236
Potency1834.9 nMATPase family AAA domain-containing protein 5Q96QE3
Potency35481.3 nMGlutaminase kidney isoform, mitochondrialO94925
Potency223.9 nMAtaxin-2Q99700