Details of the Drug

General Information of Drug (ID: DMRKYD6)

Drug Name

2-acetyl-3-hydroxycyclohex-2-enone

Synonyms

CHEMBL73025; 37514-00-4; SCHEMBL5628771; CTK1B5605; DTXSID50472617; YKOOMGHHVDVJAY-UHFFFAOYSA-N; 2-Acetyl-3-hydroxy-cyclohex-2-enone; 2-Acetyl-3-hydroxy-2-cyclohexen-1-one; 2-Cyclohexen-1-one, 2-acetyl-3-hydroxy-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

154.16

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C8H10O3
IUPAC Name: 2-acetyl-3-hydroxycyclohex-2-en-1-one
Canonical SMILES: CC(=O)C1=C(CCCC1=O)O
InChI: InChI=1S/C8H10O3/c1-5(9)8-6(10)3-2-4-7(8)11/h10H,2-4H2,1H3
InChIKey: YKOOMGHHVDVJAY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11788412
CAS Number: 37514-00-4
TTD ID: D0R0XE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hydroxyphenylpyruvate dioxygenase (HPD)	TT8DSFC	HPPD_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Enzyme inhibition potency enhancement by active site metal chelating and hydrogen bonding induced conformation-restricted cyclopropanecarbonyl deri... Bioorg Med Chem Lett. 2006 Dec 1;16(23):6024-7.