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IMPPAT Phytochemical information:
xi-3,5-Dimethyl-2(5H)-furanone
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY017275
Phytochemical name:
xi-3,5-Dimethyl-2(5H)-furanone
Synonymous chemical names:
2-furanone,2,5-dihydro-3,5-dimethyl
External chemical identifiers:
CID:318158
,
ChEMBL:CHEMBL253848
,
ChEBI:173378
,
SureChEMBL:SCHEMBL691387
Chemical structure information
SMILES:
CC1OC(=O)C(=C1)C
InChI:
InChI=1S/C6H8O2/c1-4-3-5(2)8-6(4)7/h3,5H,1-2H3
InChIKey:
SAXRUMLUKZBSTO-UHFFFAOYSA-N
DeepSMILES:
CCOC=O)C=C5)C
Functional groups:
CC1=CCOC1=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=CCO1
Scaffold Graph/Node level:
OC1CCCO1
Scaffold Graph level:
CC1CCCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organoheterocyclic compounds
ClassyFire Class:
Dihydrofurans
ClassyFire Subclass:
Furanones
NP Classifier Biosynthetic pathway:
Polyketides
NP Classifier Superclass:
Linear polyketides
NP Classifier Class:
Acetogenins
NP-Likeness score:
3.104
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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