Summary

IMPPAT Phytochemical identifier: IMPHY008720

Phytochemical name: 3-(4-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Synonymous chemical names:
formononetin 7-o-rutinoside, formononetin-7-o-rutinoside

External chemical identifiers:
CID:44257219

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Chemical structure information

SMILES:
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)[C@H]([C@@H](C1O)O)O

InChI:
InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12?,19?,20-,22+,23?,24-,25-,26?,27+,28+/m0/s1

InChIKey:
ZSCRYAYQFLBRDF-YLRASRHPSA-N

DeepSMILES:
COcccccc6))ccoccc6=O))cccc6)O[C@@H]OCCO[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))[C@H][C@@H]C6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC(OC3CCCC(COC4CCCCO4)O3)CCC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC21

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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: 1.384

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Chemical structure download