Summary

IMPPAT Phytochemical identifier: IMPHY012883

Phytochemical name: Scutellarein 5-beta-D-glucuronoside

Synonymous chemical names:
scutellarein-5beta-d-glucuronoside

External chemical identifiers:
CID:5491801, ZINC:ZINC000059737069

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Chemical structure information

SMILES:
OC(=O)[C@H]1O[C@@H](Oc2c(O)c(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)11-5-9(23)13-12(31-11)6-10(24)14(25)18(13)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-6,15-17,19,21-22,24-28H,(H,29,30)/t15-,16-,17+,19-,21+/m0/s1

InChIKey:
UHZMYIODMYOCOG-BHWDSYMASA-N

DeepSMILES:
OC=O)[C@H]O[C@@H]OccO)cO)ccc6c=O)cco6)cccccc6))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))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)oc2cccc(OC3CCCCO3)c12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12

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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: 1.802

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Chemical structure download