Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015169

Phytochemical name: [5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

Synonymous chemical names:
"2"",6""-di-o-acetylisoorientin, 2'',6''-di-o-acetyl-iso-orientin"

External chemical identifiers:
CID:CID_14681454

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Chemical structure information

SMILES:
CC(=O)OC1C(O)C(O)C(OC1c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)COC(=O)C

InChI:
InChI=1S/C25H24O13/c1-9(26)35-8-18-21(32)23(34)25(36-10(2)27)24(38-18)20-15(31)7-17-19(22(20)33)14(30)6-16(37-17)11-3-4-12(28)13(29)5-11/h3-7,18,21,23-25,28-29,31-34H,8H2,1-2H3

InChIKey:
JBEPAVBUODEETF-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCO)CO)COC6ccO)cccc6O))c=O)cco6)cccccc6)O))O)))))))))))))))COC=O)C

Functional groups:
cO, COC(C)=O, CO, COC, c=O, 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: 2.127

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Chemical structure download