Summary

IMPPAT Phytochemical identifier: IMPHY000154

Phytochemical name: Jaceoside

Synonymous chemical names:
jaceoside, jaceoside (4',5-dihydroxy-3',6-dimethyoxyflavone-7-o-β-d-glucopyranoside)

External chemical identifiers:
CID:11179379, ChEMBL:CHEMBL515459, ZINC:ZINC000038336437, MolPort-028-610-197

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2OC)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O12/c1-31-13-5-9(3-4-10(13)25)12-6-11(26)17-14(33-12)7-15(22(32-2)19(17)28)34-23-21(30)20(29)18(27)16(8-24)35-23/h3-7,16,18,20-21,23-25,27-30H,8H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1

InChIKey:
YFZSQPRYLBGYKE-FZFRBNDOSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O)))))cccccc6)OC)))O)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, 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(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)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: 1.92

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Chemical structure download