Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003861

Phytochemical name: Laciniata ether A

Synonymous chemical names:
laciniata ether a

External chemical identifiers:
CID:CID_91747326

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Chemical structure information

SMILES:
C=CC1(C)CC=C(O1)C1(C)CCC(O1)C(=C)C

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

InChIKey:
SNZFUKFLMNBJGL-UHFFFAOYSA-N

DeepSMILES:
C=CCC)CC=CO5)CC)CCCO5)C=C)C

Functional groups:
C=CC, CC1=CCCO1, COC, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(C2CCCO2)OCC1

Scaffold Graph/Node level:
C1COC(C2CCCO2)C1

Scaffold Graph level:
C1CCC(C2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxolanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.528

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Chemical structure download