Phyto4Health

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[(3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-2-Yl]Oxy-5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-2,3-Dihydrochromen-4-One

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL1885559
PubChem: 73395
IUPAC: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Standard InChI: InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1
Standard InChI Key: ARGKVCXINMKCAZ-QGFYHPQASA-N
SMILES: OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

Molecular propeties

AlogP: -1.16
Hydrogen bonds acceptors: 15
Hydrogen bonds donors: 8
Rotatable bonds: 7
Number of rings: 5
Molecular Weight: 610.19
Topological polar surface area: 234
Number of aromatic rings: 2
Fsp3: 0.536
Number of carbons: 28

Plant sources

Part of plant Plant name Ref.
PlantCitrus unshiu

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.