Summary

IMPPAT Phytochemical identifier: IMPHY013582

Phytochemical name: Rhodionidin

Synonymous chemical names:
rhodionidin

External chemical identifiers:
CID:91864469, ZINC:ZINC000238762490, FDASRS:6M033POR79

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c3c2oc(c2ccc(cc2)O)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O16/c1-8-15(31)18(34)21(37)26(39-8)40-12-6-11(30)14-17(33)20(36)23(9-2-4-10(29)5-3-9)42-25(14)24(12)43-27-22(38)19(35)16(32)13(7-28)41-27/h2-6,8,13,15-16,18-19,21-22,26-32,34-38H,7H2,1H3/t8-,13+,15-,16+,18+,19-,21+,22+,26-,27-/m0/s1

InChIKey:
CQFZDNWCTZWQSH-UCPCOQSFSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))cccc6occccccc6))O)))))cc6=O))O))))))O))))))[C@@H][C@H][C@@H]6O))O))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)oc2c(OC3CCCCO3)c(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC(OC1CCCCO1)C2OC1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC(CC1CCCCC1)C2CC1CCCCC1

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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: 1.967

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Chemical structure download