8-Methyl-5-(3-methylbut-2-enyl)non-7-ene-2,4-dione

Details

• Internal ID: 6e3724d1-a0d1-4308-893f-d3a22a6ec196
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones
• IUPAC Name: 8-methyl-5-(3-methylbut-2-enyl)non-7-ene-2,4-dione
• InChI: InChI=1S/C15H24O2/c1-11(2)6-8-14(9-7-12(3)4)15(17)10-13(5)16/h6-7,14H,8-10H2,1-5H3
• InChI Key: WQSWAFQLTSCFJK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.7041	70.41%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5658	56.58%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9530	95.30%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9403	94.03%
P-glycoprotein inhibitior	-	0.9352	93.52%
P-glycoprotein substrate	-	0.9404	94.04%
CYP3A4 substrate	-	0.6657	66.57%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7977	79.77%
CYP3A4 inhibition	-	0.8756	87.56%
CYP2C9 inhibition	-	0.8253	82.53%
CYP2C19 inhibition	-	0.7741	77.41%
CYP2D6 inhibition	-	0.9205	92.05%
CYP1A2 inhibition	-	0.7202	72.02%
CYP2C8 inhibition	-	0.9907	99.07%
CYP inhibitory promiscuity	-	0.7428	74.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5989	59.89%
Carcinogenicity (trinary)	Non-required	0.5602	56.02%
Eye corrosion	+	0.7421	74.21%
Eye irritation	+	0.6557	65.57%
Skin irritation	+	0.7166	71.66%
Skin corrosion	-	0.7876	78.76%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5644	56.44%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6650	66.50%
skin sensitisation	+	0.7961	79.61%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5458	54.58%
Acute Oral Toxicity (c)	III	0.4665	46.65%
Estrogen receptor binding	-	0.7585	75.85%
Androgen receptor binding	-	0.7672	76.72%
Thyroid receptor binding	-	0.8247	82.47%
Glucocorticoid receptor binding	-	0.8076	80.76%
Aromatase binding	-	0.8120	81.20%
PPAR gamma	-	0.7306	73.06%
Honey bee toxicity	-	0.8902	89.02%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.9010	90.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.34%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.94%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.22%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.68%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.20%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.04%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.49%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	82.52%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.34%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.81%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.84%	89.34%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.42%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.16%	99.17%

Plants that contains it

• Harrisonia abyssinica

Cross-Links

• PubChem: 100956080
• LOTUS: LTS0027632
• wikiData: Q105310954