Summary

IMPPAT Phytochemical identifier: IMPHY008837

Phytochemical name: Hispidulin-7-o-glucuronide

Synonymous chemical names:
hispidulin-7-o-glucuronide

Chemical structure information

SMILES:
COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H]([C@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

InChI:
InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18-,20+,22-/m1/s1

InChIKey:
GVEZRDBRYNJUDQ-LJKBXEIESA-N

DeepSMILES:
COccO[C@@H]O[C@H]C=O)O))[C@@H][C@H][C@H]6O))O))O))))))cccc6O))c=O)cco6)cccccc6))O

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

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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: 1.768

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Chemical structure download