Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007018

Phytochemical name: Isoaromadendrene

Synonymous chemical names:
isoaromadendrene, iso-aromadendrene

External chemical identifiers:
CID:CID_91752786

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Chemical structure information

SMILES:
CC1CCC2C1C1C(C1(C)C)CC=C2

InChI:
InChI=1S/C14H22/c1-9-7-8-10-5-4-6-11-13(12(9)10)14(11,2)3/h4-5,9-13H,6-8H2,1-3H3

InChIKey:
IHQUEBHATOOKPN-UHFFFAOYSA-N

DeepSMILES:
CCCCCC5CCC3C)C))CC=C7

Functional groups:
CC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C2CC2C1

Scaffold Graph/Node level:
C1CC2CCCC2C2CC2C1

Scaffold Graph level:
C1CC2CCCC2C2CC2C1

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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: Aromadendrane sesquiterpenoids

NP-Likeness score: 2.803

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Chemical structure download