Summary

IMPPAT Phytochemical identifier: IMPHY010972

Phytochemical name: Homoplantaginin

Synonymous chemical names:
hispidulin 7-glucoside, hispidulin-7-glucoside, homoplantaginin

External chemical identifiers:
CID:5318083, ChEMBL:CHEMBL480657, ZINC:ZINC000031155527, FDASRS:396COT90TD, MolPort-001-740-342

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1

InChIKey:
GCLAFEGUXXHIFT-IWLDQSELSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O)))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
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: 1.963

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Chemical structure download