IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Benzene, (1E,3E)-1,3-hexadienyl-
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY013999
Phytochemical name:
Benzene, (1E,3E)-1,3-hexadienyl-
Synonymous chemical names:
phenylhexadiene
External chemical identifiers:
CID:582279
,
SureChEMBL:SCHEMBL536539
Chemical structure information
SMILES:
CCC=CC=Cc1ccccc1
InChI:
InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h3-11H,2H2,1H3
InChIKey:
DHGJWSRGFMFRLS-UHFFFAOYSA-N
DeepSMILES:
CCC=CC=Ccccccc6
Functional groups:
cC=CC=CC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccccc1
Scaffold Graph/Node level:
C1CCCCC1
Scaffold Graph level:
C1CCCCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Benzenoids
ClassyFire Class:
Benzene and substituted derivatives
ClassyFire Subclass:
Styrenes
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP Classifier Superclass:
Phenylpropanoids (C6-C3)
NP Classifier Class:
Cinnamic acids and derivatives
NP-Likeness score:
1.054
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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