Phyto4Health

Isorhamnetin-3-O-Nehesperridin

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL442566
PubChem: 11664505
IUPAC: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Standard InChI: InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1
Standard InChI Key: QHLKSZBFIJJREC-SPSUIZEHSA-N
SMILES: OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

Molecular propeties

AlogP: -1.38
Hydrogen bonds acceptors: 16
Hydrogen bonds donors: 9
Rotatable bonds: 7
Number of rings: 5
Molecular Weight: 624.17
Topological polar surface area: 255
Number of aromatic rings: 3
Fsp3: 0.464
Number of carbons: 28

Plant sources

Part of plant Plant name Ref.
PlantCalendula officinalis
PlantCalendula officinalis

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Others55.77 %Estrogen receptor alphaP03372
Others88.3 %Estrogen receptor alphaP03372