Summary

IMPPAT Phytochemical identifier: IMPHY015120

Phytochemical name: ((1R,2S,5R,6S)-5-(Benzoyloxy)-1,2,6-trihydroxycyclohex-3-en-1-yl)methyl benzoate

Synonymous chemical names:
zeylenol

External chemical identifiers:
CID:10992619, ChEMBL:CHEMBL4469789, ZINC:ZINC000091297329

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Chemical structure information

SMILES:
O=C(c1ccccc1)OC[C@@]1(O)[C@@H](O)C=C[C@H]([C@@H]1O)OC(=O)c1ccccc1

InChI:
InChI=1S/C21H20O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1

InChIKey:
AWCUZBLYCWUTRL-OEMYIYORSA-N

DeepSMILES:
O=Ccccccc6))))))OC[C@@]O)[C@@H]O)C=C[C@H][C@@H]6O))OC=O)cccccc6

Functional groups:
CC=CC, CO, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CC=CC(OC(=O)c2ccccc2)C1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCC(OC(O)C2CCCCC2)C1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC(C)C2CCCCC2)C1)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: 1.334

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Chemical structure download