Summary

IMPPAT Phytochemical identifier: IMPHY008130

Phytochemical name: Eruberin C

Synonymous chemical names:
eruberin c

External chemical identifiers:
CID:44257140, ChEBI:169773

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Chemical structure information

SMILES:
COc1ccc(cc1)[C@H]1C[C@H](OC)c2c(O1)c(C)c(c(c2O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)C)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O

InChI:
InChI=1S/C31H42O15/c1-12-27(45-30-25(38)23(36)21(34)18(10-32)43-30)13(2)29(46-31-26(39)24(37)22(35)19(11-33)44-31)20-17(41-4)9-16(42-28(12)20)14-5-7-15(40-3)8-6-14/h5-8,16-19,21-26,30-39H,9-11H2,1-4H3/t16-,17+,18?,19?,21-,22-,23+,24+,25?,26?,30+,31+/m1/s1

InChIKey:
MQPDBDMSPVPGHL-FFGMFJLRSA-N

DeepSMILES:
COcccccc6))[C@H]C[C@H]OC))ccO6)cC)ccc6O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))C))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O

Functional groups:
CO, COC, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3c(OC4CCCCO4)cc(OC4CCCCO4)cc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3C(OC4CCCCO4)CC(OC4CCCCO4)CC3O2)CC1

Scaffold Graph level:
C1CCC(CC2CC(CC3CCCCC3)C3CCC(C4CCCCC4)CC3C2)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: Flavandiols (Leucoanthocyanidins)

NP-Likeness score: 1.417

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Chemical structure download