Summary

IMPPAT Phytochemical identifier: IMPHY003834

Phytochemical name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

Synonymous chemical names:
isoviolanthin

External chemical identifiers:
CID:44257680

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O

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

DeepSMILES:
OCCO[C@H]C[C@@H][C@@H]6O))O))O))ccO)c[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))ccc6occc6=O)))cccccc6))O)))))))))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