Summary

IMPPAT Phytochemical identifier: IMPHY014102

Phytochemical name: beta-D-Glucopyranosiduronic acid, 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl, methyl ester

Synonymous chemical names:
methyl ester of acacetin-7-o-glucuronide

External chemical identifiers:
CID:5488681

---

Chemical structure information

SMILES:
COC(=O)[C@H]1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H22O11/c1-30-11-5-3-10(4-6-11)15-9-14(25)17-13(24)7-12(8-16(17)33-15)32-23-20(28)18(26)19(27)21(34-23)22(29)31-2/h3-9,18-21,23-24,26-28H,1-2H3/t18-,19-,20+,21-,23?/m0/s1

InChIKey:
NCDRCVIENURMRZ-XURRJDJLSA-N

DeepSMILES:
COC=O)[C@H]OCOcccO)ccc6)occc6=O)))cccccc6))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(C)=O, c=O, cO, cOC, cOC(C)OC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.484

---

Chemical structure download