Summary

IMPPAT Phytochemical identifier: IMPHY004495

Phytochemical name: 4',5,7-trihydroxy-3-methoxyflavone-7-O-rutinoside

Synonymous chemical names:
7-o-rutinoside-4,5,7-trihydroxy-3-methoxyflavone

External chemical identifiers:
CID:53324084, ChEMBL:CHEMBL1689264, ChEBI:68350, ZINC:ZINC000072127627

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O

InChI:
InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(43-16)41-13-7-14(30)17-15(8-13)42-25(26(38-2)20(17)33)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1

InChIKey:
DDCXRGLXWQTCFL-ZREHCGJISA-N

DeepSMILES:
COccoccc6=O))cO)ccc6)O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))))))cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12

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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: Flavonols

NP-Likeness score: 1.86

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Chemical structure download