IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Oxacyclooctadecan-2-one
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY003274
Phytochemical name:
Oxacyclooctadecan-2-one
Synonymous chemical names:
17-heptadecanolide, heptadecanolide
External chemical identifiers:
CID:3639916
,
ZINC:ZINC000004023505
,
SureChEMBL:SCHEMBL3092681
,
MolPort-002-508-801
Chemical structure information
SMILES:
O=C1CCCCCCCCCCCCCCCCO1
InChI:
InChI=1S/C17H32O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-17/h1-16H2
InChIKey:
FXQOOHFUXNQCKQ-UHFFFAOYSA-N
DeepSMILES:
O=CCCCCCCCCCCCCCCCCO%18
Functional groups:
COC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCCCCCCCO1
Scaffold Graph/Node level:
OC1CCCCCCCCCCCCCCCCO1
Scaffold Graph level:
CC1CCCCCCCCCCCCCCCCC1
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:
0.426
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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