Omphalone

Details

• Internal ID: a832c5bc-4eb7-4123-9055-15be95f67ef8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-(4-methylfuran-2-yl)cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=COC(=C1)C2=CC(=O)C=CC2=O
• SMILES (Isomeric): CC1=COC(=C1)C2=CC(=O)C=CC2=O
• InChI: InChI=1S/C11H8O3/c1-7-4-11(14-6-7)9-5-8(12)2-3-10(9)13/h2-6H,1H3
• InChI Key: WFZJBXHYSHGECR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈O₃
• Molecular Weight: 188.18 g/mol
• Exact Mass: 188.047344113 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 107320-38-7
• 2-(4-methylfuran-2-yl)cyclohexa-2,5-diene-1,4-dione
• 2,5-Cyclohexadiene-1,4-dione, 2-(4-methyl-2-furanyl)-
• starbld0008606
• 2-(4-Methylfuran-2-yl)-1,4-benzoquinone
• SCHEMBL7776749
• DTXSID80148015

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.6032	60.32%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8273	82.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9380	93.80%
OATP1B3 inhibitior	+	0.9734	97.34%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7853	78.53%
P-glycoprotein inhibitior	-	0.9304	93.04%
P-glycoprotein substrate	-	0.9436	94.36%
CYP3A4 substrate	-	0.5779	57.79%
CYP2C9 substrate	+	0.8000	80.00%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.9433	94.33%
CYP2C9 inhibition	-	0.5408	54.08%
CYP2C19 inhibition	+	0.5977	59.77%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	+	0.7304	73.04%
CYP2C8 inhibition	-	0.9380	93.80%
CYP inhibitory promiscuity	+	0.7801	78.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8443	84.43%
Carcinogenicity (trinary)	Non-required	0.4016	40.16%
Eye corrosion	-	0.7628	76.28%
Eye irritation	+	0.9388	93.88%
Skin irritation	+	0.6118	61.18%
Skin corrosion	-	0.7870	78.70%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7052	70.52%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.5071	50.71%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7841	78.41%
Estrogen receptor binding	+	0.5570	55.70%
Androgen receptor binding	+	0.7137	71.37%
Thyroid receptor binding	-	0.6372	63.72%
Glucocorticoid receptor binding	-	0.5221	52.21%
Aromatase binding	+	0.7509	75.09%
PPAR gamma	-	0.6828	68.28%
Honey bee toxicity	-	0.9119	91.19%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9379	93.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.20%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.42%	87.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.05%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.45%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.65%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.69%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.84%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.38%	89.00%
CHEMBL1978	P11511	Cytochrome P450 19A1	82.23%	91.76%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.19%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129531
• LOTUS: LTS0238760
• wikiData: Q83013457