Summary

IMPPAT Phytochemical identifier: IMPHY009597

Phytochemical name: Helicide

Synonymous chemical names:
helicid

External chemical identifiers:
CID:12896796, ChEMBL:CHEMBL201358, ZINC:ZINC000028568062, SureChEMBL:SCHEMBL17822698, MolPort-020-005-676

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)C=O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11-,12-,13-/m1/s1

InChIKey:
OLZAGZCCJJBKNZ-SYLRKERUSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))C=O)))))))[C@@H][C@@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 1.817

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Chemical structure download