Summary

IMPPAT Phytochemical identifier: IMPHY008121

Phytochemical name: Eruberin B

Synonymous chemical names:
eruberin b

External chemical identifiers:
CID:44257137

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Chemical structure information

SMILES:
COc1ccc(cc1)[C@H]1C[C@H](O)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/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3/t15-,16+,17?,18?,20+,21+,22-,23-,24?,25?,29-,30-/m0/s1

InChIKey:
WZHCAAJIMBUYAS-OLTMIKEFSA-N

DeepSMILES:
COcccccc6))[C@H]C[C@H]O)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, 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: 1.396

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Chemical structure download