Summary

IMPPAT Phytochemical identifier: IMPHY004155

Phytochemical name: Scutellarin

Synonymous chemical names:
7-o-glucuronides ofscutellarein, scutellarein 7-glucuronide, scutellarein-7-glucuronide, scutellarin, scutellarin (glucuronide)

External chemical identifiers:
CID:185617, ChEMBL:CHEMBL487805, ChEBI:61278, ZINC:ZINC000021992916, FDASRS:16IGP0ML9A, SureChEMBL:SCHEMBL4211849, MolPort-001-740-714

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Chemical structure information

SMILES:
OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1

InChIKey:
DJSISFGPUUYILV-ZFORQUDYSA-N

DeepSMILES:
OC=O)[C@H]O[C@@H]Occcoccc=O)c6cc%10O))O)))))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)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: 1.819

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Chemical structure download