Phyto4Health

Acaciin

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL509502
PubChem: 5317025
IUPAC: 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Standard InChI: InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
Standard InChI Key: YFVGIJBUXMQFOF-PJOVQGMDSA-N
SMILES: COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O

Molecular propeties

AlogP: -0.8
Hydrogen bonds acceptors: 14
Hydrogen bonds donors: 7
Rotatable bonds: 7
Number of rings: 5
Molecular Weight: 592.18
Topological polar surface area: 214
Number of aromatic rings: 3
Fsp3: 0.464
Number of carbons: 28

Plant sources

Part of plant Plant name Ref.
FructusFoeniculum vulgare

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.