Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004206

Phytochemical name: isoorientin 7-O-glucoside

Synonymous chemical names:
isoorientin-7-o-glucoside

External chemical identifiers:
CID:CID_72193669, ChEBI:CHEBI:75514

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Chemical structure information

SMILES:
OC[C@H]1OC(Oc2cc3oc(cc(=O)c3c(c2[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-14(42-27-25(39)23(37)20(34)16(7-29)43-27)5-13-17(21(18)35)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27?/m1/s1

InChIKey:
OQKYVRDRDIXQMK-UAMQNUGASA-N

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

Functional groups:
CO, cOC(C)OC, cO, coc, c=O, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)c(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)C(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)C(C3CCCCC3)CC12

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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: 1.774

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Chemical structure download