Phyto4Health

Tsangibeilin A

Representations & DB's id

ChEBI: CHEBI:69313
ChEMBL: CHEMBL1821985
PubChem: 54671628
IUPAC: (1S,2S,3R,6R,7R,10S,11S,12S)-2-[3-(1,3-benzodioxol-5-yl)propyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
Standard InChI: InChI=1S/C24H26O4/c25-24(26)18-6-5-14-11-19-15(16-7-8-17(18)22(14)23(16)19)3-1-2-13-4-9-20-21(10-13)28-12-27-20/h4-10,14-19,22-23H,1-3,11-12H2,(H,25,26)/t14-,15-,16-,17+,18-,19+,22-,23-/m1/s1
Standard InChI Key: SSXKICOQNGDABW-UILCEBSMSA-N
SMILES: OC(=O)[C@@H]1C=C[C@H]2[C@@H]3[C@H]1C=C[C@H]1[C@@H]3[C@@H](C2)[C@@H]1CCCc1ccc2c(c1)OCO2

Molecular propeties

AlogP: 4.31
Hydrogen bonds acceptors: 3
Hydrogen bonds donors: 1
Rotatable bonds: 5
Number of rings: 6
Molecular Weight: 378.18
Topological polar surface area: 55.8
Number of aromatic rings: 1
Fsp3: 0.542
Number of carbons: 24

Plant sources

Part of plant Plant name Ref.
PlantMalva rotundifolia

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.