Summary

IMPPAT Phytochemical identifier: IMPHY003812

Phytochemical name: Violanthin

Synonymous chemical names:
violanthin, violanthin (6

External chemical identifiers:
CID:442665, ChEBI:9992, ZINC:ZINC000004098605, SureChEMBL:SCHEMBL993603, MolPort-021-804-723

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O

InChI:
InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1

InChIKey:
MVOUGOXRXQDXDC-RSPRXDBDSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))ccc6O))c=O)cco6)cccccc6))O

Functional groups:
CO, COC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1

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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: 1.831

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Chemical structure download