Summary

IMPPAT Phytochemical identifier: IMPHY013428

Phytochemical name: Isoscutellarein 8-glucuronide

Synonymous chemical names:
isoscutellarein-8-glucuronide

External chemical identifiers:
CID:44258568

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O[C@@H]1OC(C(=O)O)[C@H]([C@@H](C1O)O)O)c(cc2O)O

InChI:
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)17(18(13)31-12)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-23,25-28H,(H,29,30)/t14-,15-,16?,19?,21+/m0/s1

InChIKey:
FBDUYUDFMFZSDJ-ZGZLJJHASA-N

DeepSMILES:
Occcccc6))ccc=O)cco6)cO[C@@H]OCC=O)O))[C@H][C@@H]C6O))O))O))))))ccc6O)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12

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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: 1.815

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Chemical structure download