Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003910

Phytochemical name: Davana ether

Synonymous chemical names:
davana ether, Davana ether

External chemical identifiers:
CID:CID_5370105

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Chemical structure information

SMILES:
C=CC1(C)CCC(O1)/C(=C/1\C=CC(O1)(C)C)/C

InChI:
InChI=1S/C15H22O2/c1-6-15(5)10-8-13(17-15)11(2)12-7-9-14(3,4)16-12/h6-7,9,13H,1,8,10H2,2-5H3/b12-11+

InChIKey:
ZFMNPTVNDZBEHA-VAWYXSNFSA-N

DeepSMILES:
C=CCC)CCCO5)/C=C\C=CCO\5)C)C)))))/C

Functional groups:
C=CC, COC, C/C(C)=C1\C=CCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(=CC2CCCO2)OC1

Scaffold Graph/Node level:
C1COC(CC2CCCO2)C1

Scaffold Graph level:
C1CCC(CC2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydrofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.682

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Chemical structure download