IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
(Z)-Hex-3-enyl 3-phenylpropanoate
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY017616
Phytochemical name:
(Z)-Hex-3-enyl 3-phenylpropanoate
Synonymous chemical names:
(z)-hex-3-enyl 3-phenylpropanoate
External chemical identifiers:
CID:6429090
Chemical structure information
SMILES:
CC/C=CCCOC(=O)CCc1ccccc1
InChI:
InChI=1S/C15H20O2/c1-2-3-4-8-13-17-15(16)12-11-14-9-6-5-7-10-14/h3-7,9-10H,2,8,11-13H2,1H3/b4-3-
InChIKey:
AIYOLSZNDXXKPH-ARJAWSKDSA-N
DeepSMILES:
CC/C=CCCOC=O)CCcccccc6
Functional groups:
C/C=CC, COC(C)=O
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:
Lipids and lipid-like molecules
ClassyFire Class:
Fatty acyls
ClassyFire Subclass:
Fatty acid esters
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty esters
NP Classifier Class:
Wax monoesters
NP-Likeness score:
0.677
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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