4-(6-Methyl-4-oxohept-2-en-2-yl)benzoic acid

Details

• Internal ID: 4483a38d-f825-4fae-9ebb-6d39d9dde985
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(6-methyl-4-oxohept-2-en-2-yl)benzoic acid
• InChI: InChI=1S/C15H18O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-7,9-10H,8H2,1-3H3,(H,17,18)
• InChI Key: JKZKSWRVCVQDQC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.9100	91.00%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8175	81.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9338	93.38%
OATP1B3 inhibitior	+	0.9334	93.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5495	54.95%
P-glycoprotein inhibitior	-	0.9602	96.02%
P-glycoprotein substrate	-	0.9098	90.98%
CYP3A4 substrate	-	0.7220	72.20%
CYP2C9 substrate	+	0.5216	52.16%
CYP2D6 substrate	-	0.9024	90.24%
CYP3A4 inhibition	-	0.7472	74.72%
CYP2C9 inhibition	-	0.6596	65.96%
CYP2C19 inhibition	-	0.8877	88.77%
CYP2D6 inhibition	-	0.9246	92.46%
CYP1A2 inhibition	-	0.9283	92.83%
CYP2C8 inhibition	-	0.9036	90.36%
CYP inhibitory promiscuity	-	0.8373	83.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5387	53.87%
Carcinogenicity (trinary)	Non-required	0.6429	64.29%
Eye corrosion	-	0.9533	95.33%
Eye irritation	+	0.8517	85.17%
Skin irritation	-	0.5818	58.18%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5875	58.75%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.5698	56.98%
skin sensitisation	+	0.8913	89.13%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.4916	49.16%
Acute Oral Toxicity (c)	III	0.5570	55.70%
Estrogen receptor binding	-	0.7450	74.50%
Androgen receptor binding	+	0.5538	55.38%
Thyroid receptor binding	-	0.7473	74.73%
Glucocorticoid receptor binding	-	0.7139	71.39%
Aromatase binding	-	0.4846	48.46%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9767	97.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	+	0.9788	97.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.45%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.01%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.23%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.76%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.46%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.79%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.02%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.51%	93.56%
CHEMBL4208	P20618	Proteasome component C5	81.26%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.17%	89.34%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.04%	87.67%
CHEMBL221	P23219	Cyclooxygenase-1	80.61%	90.17%

Plants that contains it

• Bridelia retusa

Cross-Links

• PubChem: 78200896
• LOTUS: LTS0100920
• wikiData: Q105130586