Summary

IMPPAT Phytochemical identifier: IMPHY009601

Phytochemical name: Uralenneoside

Synonymous chemical names:
uralenneoside

External chemical identifiers:
CID:132594, ChEBI:174719

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Chemical structure information

SMILES:
O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)OC(=O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2/t8-,9+,10-,12+/m1/s1

InChIKey:
VWQASRWQZBVNEI-KLBPJQLPSA-N

DeepSMILES:
O[C@@H]CO[C@H][C@@H][C@H]6O))O))OC=O)cccccc6)O))O

Functional groups:
CO, cC(=O)O[C@@H](C)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCO1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.807

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Chemical structure download