IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
beta-Irone
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY005998
Phytochemical name:
beta-Irone
Synonymous chemical names:
beta-irone
External chemical identifiers:
CID:5375215
,
FDASRS:W8NW93JQ9H
,
SureChEMBL:SCHEMBL873116
Chemical structure information
SMILES:
CC(=O)/C=C/C1=C(C)CCC(C1(C)C)C
InChI:
InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8+
InChIKey:
BGKCUGPVLVNPSG-CMDGGOBGSA-N
DeepSMILES:
CC=O)/C=C/C=CC)CCCC6C)C))C
Functional groups:
CC(=O)/C=C/C(C)=C(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CCCCC1
Scaffold Graph/Node level:
C1CCCCC1
Scaffold Graph level:
C1CCCCC1
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
NP Classifier Class:
Apocarotenoids (β-), Megastigmanes
NP-Likeness score:
2.08
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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