Summary

IMPPAT Phytochemical identifier: IMPHY008740

Phytochemical name: Rhodiosin

Synonymous chemical names:
rhodiosin

External chemical identifiers:
CID:76959646, ZINC:ZINC000212540889, FDASRS:BFG0D2RH6Z, MolPort-046-760-710

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2O)C)Oc2cc(O)c3c(c2O)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

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

InChIKey:
WXBBQBYCUTXTJQ-ULMXTSOFSA-N

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

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(OC3CC(OC4CCCCO4)CCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CC(OC4CCCCO4)CCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CC4CCCCC4)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: Flavonols

NP-Likeness score: 2.223

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Chemical structure download