Summary

IMPPAT Phytochemical identifier: IMPHY001161

Phytochemical name: (1R,2R,5E,9Z)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol

Synonymous chemical names:
incensole

External chemical identifiers:
CID:102004667

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Chemical structure information

SMILES:
C/C/1=C/CC2(CC[C@](O2)(C)[C@@H](CC/C(=C/CC1)/C)O)C(C)C

InChI:
InChI=1S/C20H34O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11-/t18-,19-,20?/m1/s1

InChIKey:
SSBZLMMXFQMHDP-AWBFOCMTSA-N

DeepSMILES:
C/C=C/CCCC[C@]O5)C)[C@@H]CC/C=C/CC%14)))/C))))O)))))CC)C

Functional groups:
C/C=C(/C)C, C/C=C(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC2CCC(CC=CCC1)O2

Scaffold Graph/Node level:
C1CCCCCC2CCC(CCCC1)O2

Scaffold Graph level:
C1CCCCCC2CCC(CCCC1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Cembrane diterpenoids

NP-Likeness score: 3.025

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Chemical structure download