Summary

IMPPAT Phytochemical identifier: IMPHY015775

Phytochemical name: Italicen-15-al (2,11-cycloacor-3-en-15-al)

Synonymous chemical names:
italicen-15-al (2,11-cycloacor-3-en-15-al)

External chemical identifiers:
CID:91747478

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Chemical structure information

SMILES:
O=C[C@H]1CC[C@H]2[C@]31CCC(=C[C@@H]3C2(C)C)C

InChI:
InChI=1S/C15H22O/c1-10-6-7-15-11(9-16)4-5-12(15)14(2,3)13(15)8-10/h8-9,11-13H,4-7H2,1-3H3/t11-,12-,13-,15-/m1/s1

InChIKey:
XKMOWTLNXQILQC-RGCMKSIDSA-N

DeepSMILES:
O=C[C@H]CC[C@H][C@@]5CCC=C[C@@H]6C8C)C))))C

Functional groups:
CC(C)=CC, CC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3CCCC23CC1

Scaffold Graph/Node level:
C1CCC23CCCC2CC3C1

Scaffold Graph level:
C1CCC23CCCC2CC3C1

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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: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 3.19

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Chemical structure download