Summary

IMPPAT Phytochemical identifier: IMPHY004342

Phytochemical name: Plantaginin

Synonymous chemical names:
plantaginin

External chemical identifiers:
CID:5320623, ChEMBL:CHEMBL2312739, ChEBI:80895, ZINC:ZINC000033833335, SureChEMBL:SCHEMBL6238317, MolPort-046-508-978

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Chemical structure information

SMILES:
OC[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/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1

InChIKey:
VUGRLRAUZWGZJP-IAAKTDFRSA-N

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

Functional groups:
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: 2.022

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Chemical structure download