Summary

IMPPAT Phytochemical identifier: IMPHY011351

Phytochemical name: (E)-Tonghaosu

Synonymous chemical names:
(e)-en-yn-dicycloether, en-yn-dicycloether, trans-ene-ynedicycloether

External chemical identifiers:
CID:5352496, FDASRS:2G35N7UJFC, SureChEMBL:SCHEMBL3660561

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Chemical structure information

SMILES:
CC#CC#C/C=C/1C=CC2(O1)CCCO2

InChI:
InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+

InChIKey:
WTRXKCNFPMTAJV-KPKJPENVSA-N

DeepSMILES:
CC#CC#C/C=CC=CCO5)CCCO5

Functional groups:
CC#CC#C/C=C1C=CC(C)(OC)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CC2(CCCO2)O1

Scaffold Graph/Node level:
CC1CCC2(CCCO2)O1

Scaffold Graph level:
CC1CCC2(CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 3.336

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Chemical structure download