Summary

IMPPAT Phytochemical identifier: IMPHY013117

Phytochemical name: Rhodalidin

Synonymous chemical names:
rhodalidin

External chemical identifiers:
CID:13577326, ZINC:ZINC000196088954, FDASRS:B3O599Q1UA

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H28O16/c27-6-13-16(33)18(35)20(37)26(39-13)42-24-17(34)14-10(29)5-11(30)22(41-25-19(36)15(32)12(31)7-38-25)23(14)40-21(24)8-1-3-9(28)4-2-8/h1-5,12-13,15-16,18-20,25-33,35-37H,6-7H2/t12-,13-,15+,16-,18+,19-,20-,25+,26+/m1/s1

InChIKey:
KAMNGBDKYCAJCF-BPCHNOSOSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))cccccc6))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=c1c(OC2CCCCO2)c(-c2ccccc2)oc2c(OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1C2CCCC(OC3CCCCO3)C2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCC(CC3CCCCC3)C2CC(C2CCCCC2)C1CC1CCCCC1

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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: 1.934

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Chemical structure download