Summary

IMPPAT Phytochemical identifier: IMPHY013224

Phytochemical name: [2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

Synonymous chemical names:
2"-o-acetylisoorientin, 2''-o-acetyliso-orientin

External chemical identifiers:
CID:14681458

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Chemical structure information

SMILES:
OCC1OC(C(C(C1O)O)OC(=O)C)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O

InChI:
InChI=1S/C23H22O12/c1-8(25)33-23-21(32)19(30)16(7-24)35-22(23)18-13(29)6-15-17(20(18)31)12(28)5-14(34-15)9-2-3-10(26)11(27)4-9/h2-6,16,19,21-24,26-27,29-32H,7H2,1H3

InChIKey:
LZCYTIIPENLJKB-UHFFFAOYSA-N

DeepSMILES:
OCCOCCCC6O))O))OC=O)C))))ccO)cccc6O))c=O)cco6)cccccc6)O))O

Functional groups:
CO, COC, COC(C)=O, c=O, cO, 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: 2.244

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Chemical structure download