Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018300

Phytochemical name: (4Alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene

Synonymous chemical names:
(4alpha,5beta,6alpha,7alpha,10alpha)-1-Aromadendrene

External chemical identifiers:
CID:CID_579031

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Chemical structure information

SMILES:
CC1CC=C2C1C1C(C1(C)C)CCC2C

InChI:
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,9-10,12-14H,5-6,8H2,1-4H3

InChIKey:
KDDAGEWDPAMROQ-UHFFFAOYSA-N

DeepSMILES:
CCCC=CC5CCC3C)C))CCC7C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC3CC3C2CC1

Scaffold Graph/Node level:
C1CC2CCCC2C2CC2C1

Scaffold Graph level:
C1CC2CCCC2C2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Polycyclic hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Aromadendrane sesquiterpenoids

NP-Likeness score: 3.036

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Chemical structure download