Summary

IMPPAT Phytochemical identifier: IMPHY010377

Phytochemical name: Chrysin 7-glucoside

Synonymous chemical names:
chrysin 7-glucoside

External chemical identifiers:
CID:102208339, ZINC:ZINC000238738237

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Chemical structure information

SMILES:
O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1

InChI:
InChI=1S/C27H30O13/c1-11-20(30)22(32)24(34)26(37-11)36-10-18-21(31)23(33)25(35)27(40-18)38-13-7-14(28)19-15(29)9-16(39-17(19)8-13)12-5-3-2-4-6-12/h2-9,11,18,20-28,30-35H,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1

InChIKey:
QNFMEZGAYVOUCH-FMRDSFNFSA-N

DeepSMILES:
O[C@H][C@@H]O[C@@H][C@H][C@@H]6O))O))CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))OcccO)ccc6)occc6=O)))cccccc6

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

NP-Likeness score: 1.757

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Chemical structure download