Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004491

Phytochemical name: 5,6-Dihydroxy-7-methoxyflavone 6-O-beta-D-xylopyranoside

Synonymous chemical names:
5,6-dihydroxy-7-methoxyflavone-6-O-β-D-xylopyranoside, 5,6-dihydroxy-7-methoxyflavone-6-o-β-d-xylopyranoside

External chemical identifiers:
CID:CID_44258415

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Chemical structure information

SMILES:
COc1cc2oc(cc(=O)c2c(c1O[C@@H]1OC[C@H]([C@@H](C1O)O)O)O)c1ccccc1

InChI:
InChI=1S/C21H20O9/c1-27-15-8-14-16(11(22)7-13(29-14)10-5-3-2-4-6-10)18(25)20(15)30-21-19(26)17(24)12(23)9-28-21/h2-8,12,17,19,21,23-26H,9H2,1H3/t12-,17+,19?,21+/m1/s1

InChIKey:
MBUDKOJZMLXUOB-HXQZHYKESA-N

DeepSMILES:
COcccoccc=O)c6cc%10O[C@@H]OC[C@H][C@@H]C6O))O))O)))))))O)))))cccccc6

Functional groups:
cOC, coc, c=O, cO[C@@H](C)OC, CO, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(OC3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(OC3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3)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: 1.582

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Chemical structure download