Summary

IMPPAT Phytochemical identifier: IMPHY013937

Phytochemical name: Thymyl ether

Synonymous chemical names:
thymyl ether)

External chemical identifiers:
CID:293172, ZINC:ZINC000001610589, SureChEMBL:SCHEMBL11043528

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Chemical structure information

SMILES:
Cc1ccc(c(c1)Oc1cc(C)ccc1C(C)C)C(C)C

InChI:
InChI=1S/C20H26O/c1-13(2)17-9-7-15(5)11-19(17)21-20-12-16(6)8-10-18(20)14(3)4/h7-14H,1-6H3

InChIKey:
YCUFSWSSTPKFHC-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)OcccC)ccc6CC)C))))))))))CC)C

Functional groups:
cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Diphenylethers

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: -0.273

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Chemical structure download