Summary

IMPPAT Phytochemical identifier: IMPHY017621

Phytochemical name: 3,6,6,9-Bisepoxy-farnesa-1,7(14),10-triene

Synonymous chemical names:
3,6,6,9-bis-epoxyfarnesa-1,7(14),10-triene, 3,6;6,9-bisepoxy-farnesa-1,7(14),10-triene, 3,9-diepi-3,6;6,9-bisepoxy-farnesa-1,7(14),10-triene, 3-epi-3,6;6,9-bisepoxy-farnesa-1,7(14),10-triene, 9-epi-3,6;6,9-bisepoxy-farnesa-1,7(14),10-triene

External chemical identifiers:
CID:6429155

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Chemical structure information

SMILES:
C=CC1(C)CCC2(O1)OC(CC2=C)C=C(C)C

InChI:
InChI=1S/C15H22O2/c1-6-14(5)7-8-15(17-14)12(4)10-13(16-15)9-11(2)3/h6,9,13H,1,4,7-8,10H2,2-3,5H3

InChIKey:
WKVFNUBTMXSGNM-UHFFFAOYSA-N

DeepSMILES:
C=CCC)CCCO5)OCCC5=C)))C=CC)C

Functional groups:
C=C1CCOC1(C)OC, C=CC, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCOC12CCCO2

Scaffold Graph/Node level:
CC1CCOC12CCCO2

Scaffold Graph level:
CC1CCCC12CCCC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Farnesane sesquiterpenoids

NP-Likeness score: 2.846

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Chemical structure download