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IMPPAT Phytochemical information:
(E)-Nuciferyl acetate
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY015648
Phytochemical name:
(E)-Nuciferyl acetate
Synonymous chemical names:
(e)-nuciferyl acetate, n-nuciferyl acetate
External chemical identifiers:
CID:6428427
Chemical structure information
SMILES:
CC(=O)OC/C(=C/CCCCc1ccc(cc1)C)/C
InChI:
InChI=1S/C17H24O2/c1-14-9-11-17(12-10-14)8-6-4-5-7-15(2)13-19-16(3)18/h7,9-12H,4-6,8,13H2,1-3H3/b15-7+
InChIKey:
BWLPFSJVSUPCNH-VIZOYTHASA-N
DeepSMILES:
CC=O)OC/C=C/CCCCcccccc6))C))))))))))/C
Functional groups:
C/C=C(/C)C, 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 alcohol esters
NP Classifier Biosynthetic pathway:
Terpenoids
NP Classifier Superclass:
Sesquiterpenoids
NP Classifier Class:
Bisabolane sesquiterpenoids
NP-Likeness score:
1.047
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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