Summary

IMPPAT Phytochemical identifier: IMPHY010730

Phytochemical name: Eruberin A

Synonymous chemical names:
eruberin a

Chemical structure information

SMILES:
OC[C@H]1O[C@H]2Oc3c4[C@@H](O[C@@H]2[C@H]([C@@H]1O)O)C[C@@H](Oc4c(c(c3C)O)C)c1ccc(cc1)OC

InChI:
InChI=1S/C24H28O9/c1-10-18(26)11(2)22-17-15(31-23-20(28)19(27)16(9-25)32-24(23)33-22)8-14(30-21(10)17)12-4-6-13(29-3)7-5-12/h4-7,14-16,19-20,23-28H,8-9H2,1-3H3/t14-,15+,16-,19-,20+,23-,24+/m1/s1

InChIKey:
BVWNFYIRLQDZHV-WIGWAHHJSA-N

DeepSMILES:
OC[C@H]O[C@H]Occ[C@@H]O[C@@H]7[C@H][C@@H]%11O))O))))C[C@@H]Oc6ccc%10C))O))C))))cccccc6))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CC3OC4CCCOC4Oc4cccc(c43)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3OC4CCCOC4OC4CCCC(O2)C34)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCC4CC5CCCCC5CC(C2)C43)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavandiols (Leucoanthocyanidins)

NP-Likeness score: 1.996

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Chemical structure download