Summary

IMPPAT Phytochemical identifier: IMPHY005055

Phytochemical name: 7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Synonymous chemical names:
isoononin

External chemical identifiers:
CID:5318619, ZINC:ZINC000033832019

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)ccc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O9/c1-28-13-6-7-14-16(8-13)29-10-15(18(14)24)11-2-4-12(5-3-11)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

InChIKey:
YAYJWUXAGVZHGX-MIUGBVLSSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))ccoccc6=O))cccc6)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc(OC3CCCCO3)cc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC(OC3CCCCO3)CC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.34

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Chemical structure download