Summary

IMPPAT Phytochemical identifier: IMPHY011530

Phytochemical name: 7,3'-Di-O-methylisoorientin

Synonymous chemical names:
isoorientin-7,3'-dimethyl ether, isoorientin-7,3'-dimethylether, isoorientin-7-3’-dimethyl ether

External chemical identifiers:
CID:25002956, ChEBI:131792, ZINC:ZINC000059736734

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C23H24O11/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-15(33-12)7-14(32-2)18(20(17)28)23-22(30)21(29)19(27)16(8-24)34-23/h3-7,16,19,21-25,27-30H,8H2,1-2H3/t16-,19-,21+,22-,23+/m1/s1

InChIKey:
JCIFZANQIXZLGH-QJLVSEQISA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccOC))cccc6O))c=O)cco6)cccccc6)OC)))O

Functional groups:
CO, COC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(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: 1.81

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Chemical structure download