Summary

IMPPAT Phytochemical identifier: IMPHY008739

Phytochemical name: Rhodionin

Synonymous chemical names:
rhodionin

External chemical identifiers:
CID:21626477, ChEMBL:CHEMBL4097344, ZINC:ZINC000045366404, FDASRS:889FQ29409, MolPort-039-141-319

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Chemical structure information

SMILES:
O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1O)oc(c(c2=O)O)c1ccc(cc1)O

InChI:
InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21-/m0/s1

InChIKey:
CIAXXTSXVCLEJK-JOEVVYSCSA-N

DeepSMILES:
O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))OcccO)ccc6O))occc6=O))O))cccccc6))O

Functional groups:
CO, c=O, cO, 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: Flavonols

NP-Likeness score: 2.249

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Chemical structure download