Summary

IMPPAT Phytochemical identifier: IMPHY009066

Phytochemical name: Plumerubroside

Synonymous chemical names:
(2r,3s)-3,4'-dihydroxy-7-3',5'-trimethoxyflavan-5-o-β-d-glucopyranoside (plumerubroside), plumerubroside

External chemical identifiers:
CID:44257126

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(OC)cc3c2C[C@H](O)[C@H](O3)c2cc(OC)c(c(c2)OC)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C24H30O12/c1-31-11-6-14-12(15(7-11)35-24-22(30)21(29)20(28)18(9-25)36-24)8-13(26)23(34-14)10-4-16(32-2)19(27)17(5-10)33-3/h4-7,13,18,20-30H,8-9H2,1-3H3/t13-,18?,20+,21-,22?,23+,24+/m0/s1

InChIKey:
IBKHAIJVZGYPDV-AEHBIEOASA-N

DeepSMILES:
OCCO[C@@H]OcccOC))ccc6C[C@H]O)[C@H]O6)cccOC))ccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3c(OC4CCCCO4)cccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)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: Flavan-3-ols

NP-Likeness score: 1.909

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Chemical structure download