Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012395

Phytochemical name: Luteolin 7-O-beta-D-Glucuronide

Synonymous chemical names:
luteolin-7-o-β-d-glucuronide, luteolin 7-o-beta-d-glucuronide

External chemical identifiers:
CID:CID_40490600, ChEBI:CHEBI:58385

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Chemical structure information

SMILES:
[O-]C(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-1/t16-,17-,18+,19-,21+/m0/s1

InChIKey:
VSUOKLTVXQRUSG-ZFORQUDYSA-M

DeepSMILES:
[O-]C=O)[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)[O-], CO, cO[C@@H](C)OC, cO, coc, c=O

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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

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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: 1.586

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Chemical structure download