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IMPPAT Phytochemical information:
Oxacycloheptadecan-2-one
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY015174
Phytochemical name:
Oxacycloheptadecan-2-one
Synonymous chemical names:
16-hexadecanolide, oxacycloheptadecan-2-one
External chemical identifiers:
CID:7984
,
ChEMBL:CHEMBL3189021
,
ZINC:ZINC000003875762
,
FDASRS:64E2HO00C7
,
SureChEMBL:SCHEMBL111372
Chemical structure information
SMILES:
O=C1CCCCCCCCCCCCCCCO1
InChI:
InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2
InChIKey:
LOKPJYNMYCVCRM-UHFFFAOYSA-N
DeepSMILES:
O=CCCCCCCCCCCCCCCCO%17
Functional groups:
COC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCCCCCCO1
Scaffold Graph/Node level:
OC1CCCCCCCCCCCCCCCO1
Scaffold Graph level:
CC1CCCCCCCCCCCCCCCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Phenylpropanoids and polyketides
ClassyFire Class:
Macrolides and analogues
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty esters
NP Classifier Class:
Lactones
NP-Likeness score:
0.45
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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