Summary

IMPPAT Phytochemical identifier: IMPHY009113

Phytochemical name: Violanin

Synonymous chemical names:
violanin

External chemical identifiers:
CID:44256909

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2OC(CO[C@@H]4OC(C)[C@@H]([C@@H](C4O)O)OC(=O)/C=C/c4ccc(cc4)O)[C@H](C(C2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15?,26?,27?,30-,31-,32+,33?,34-,35?,36?,37?,38+,40-,41-,42-/m1/s1

InChIKey:
YLRJRFOZRJMCAN-GQMSQJEZSA-O

DeepSMILES:
OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))OC=O)/C=C/cccccc6))O)))))))))))))))[C@H]CC6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))C[C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC, c/C=C/C(=O)OC, cO, cO[C@@H](C)OC, c[o+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC(OCC2CCCC(Oc3cc4c(OC5CCCCO5)cccc4[o+]c3-c3ccccc3)O2)OC1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC(OCC2CCCC(OC3CC4C(OC5CCCCO5)CCCC4OC3C3CCCCC3)O2)OC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CCC2CCCC(CC3CC4C(CC5CCCCC5)CCCC4CC3C3CCCCC3)C2)CC1

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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: Anthocyanidins

NP-Likeness score: 1.676

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Chemical structure download