Summary

IMPPAT Phytochemical identifier: IMPHY016523

Phytochemical name: Axerophthene

Synonymous chemical names:
axerophthene

External chemical identifiers:
CID:5287722, ChEMBL:CHEMBL67791, ChEBI:40918, SureChEMBL:SCHEMBL4326270

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Chemical structure information

SMILES:
C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C

InChI:
InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+

InChIKey:
IDMGVRDNZFQORW-JWBAUCAFSA-N

DeepSMILES:
C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C)))))C

Functional groups:
C/C=C(C)/C=C/C=C(C)/C=C/C(C)=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Apocarotenoids, Diterpenoids

NP Classifier Class: Apocarotenoids (β-), Cyclophytane diterpenoids

NP-Likeness score: 2.551

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Chemical structure download