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IMPPAT Phytochemical information:
4,5-Dihydro-5-[(Z)-1-butenyl]furan-2(3H)-one
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY014583
Phytochemical name:
4,5-Dihydro-5-[(Z)-1-butenyl]furan-2(3H)-one
Synonymous chemical names:
(z)-5-octen-4-olide, (z)5-octen-4-olide
External chemical identifiers:
CID:101643625
Chemical structure information
SMILES:
CC/C=CC1CCC(=O)O1
InChI:
InChI=1S/C8H12O2/c1-2-3-4-7-5-6-8(9)10-7/h3-4,7H,2,5-6H2,1H3/b4-3-
InChIKey:
OIFWIMMVESHKCW-ARJAWSKDSA-N
DeepSMILES:
CC/C=CCCCC=O)O5
Functional groups:
C/C=CC, COC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CCCO1
Scaffold Graph/Node level:
OC1CCCO1
Scaffold Graph level:
CC1CCCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organoheterocyclic compounds
ClassyFire Class:
Lactones
ClassyFire Subclass:
Gamma butyrolactones
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty esters
NP Classifier Class:
Lactones
NP-Likeness score:
3.003
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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