Summary

IMPPAT Phytochemical identifier: IMPHY003089

Phytochemical name: 4-hydroxy-4-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexa-2,5-dien-1-one

Synonymous chemical names:
cornoside

External chemical identifiers:
CID:3084796

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H](OCCC2(O)C=CC(=O)C=C2)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1

InChIKey:
VTVARPTUBCBNJX-WJTVCTBASA-N

DeepSMILES:
OC[C@@H]O[C@H]OCCCO)C=CC=O)C=C6)))))))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC, O=C1C=CCC=C1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(CCOC2CCCCO2)C=C1

Scaffold Graph/Node level:
OC1CCC(CCOC2CCCCO2)CC1

Scaffold Graph level:
CC1CCC(CCCC2CCCCC2)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: Phenylethanoids (C6-C2)

NP Classifier Class: Phenylethanoids

NP-Likeness score: 2.631

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Chemical structure download