CID 163056617

Details

• Internal ID: 8c6c0473-fa5a-41f5-b293-44b17da4ff77
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 14-methylpentadec-8-en-2-one
• InChI: InChI=1S/C16H30O/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(3)17/h4-5,15H,6-14H2,1-3H3
• InChI Key: ZWKXKRLJDGYHHX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀O
• Molecular Weight: 238.41 g/mol
• Exact Mass: 238.229665576 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.30
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.8928	89.28%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3557	35.57%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9251	92.51%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6442	64.42%
P-glycoprotein inhibitior	-	0.9158	91.58%
P-glycoprotein substrate	-	0.8893	88.93%
CYP3A4 substrate	-	0.6041	60.41%
CYP2C9 substrate	-	0.8176	81.76%
CYP2D6 substrate	-	0.8065	80.65%
CYP3A4 inhibition	-	0.9764	97.64%
CYP2C9 inhibition	-	0.9271	92.71%
CYP2C19 inhibition	-	0.9371	93.71%
CYP2D6 inhibition	-	0.9670	96.70%
CYP1A2 inhibition	+	0.5571	55.71%
CYP2C8 inhibition	-	0.9864	98.64%
CYP inhibitory promiscuity	-	0.8575	85.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.7081	70.81%
Eye corrosion	+	0.9267	92.67%
Eye irritation	+	0.9021	90.21%
Skin irritation	+	0.7935	79.35%
Skin corrosion	-	0.9708	97.08%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4207	42.07%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	+	0.9607	96.07%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9830	98.30%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.6980	69.80%
Acute Oral Toxicity (c)	III	0.7233	72.33%
Estrogen receptor binding	-	0.8421	84.21%
Androgen receptor binding	-	0.9114	91.14%
Thyroid receptor binding	-	0.4941	49.41%
Glucocorticoid receptor binding	-	0.7269	72.69%
Aromatase binding	-	0.7794	77.94%
PPAR gamma	-	0.6621	66.21%
Honey bee toxicity	-	0.9686	96.86%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5124	51.24%
Fish aquatic toxicity	+	0.8935	89.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.36%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL1829	O15379	Histone deacetylase 3	91.36%	95.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.66%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.61%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.18%	96.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.56%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.17%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.88%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.17%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.19%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.37%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.99%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.54%	89.34%

Plants that contains it

• Achillea ageratifolia

Cross-Links

• PubChem: 163056617
• LOTUS: LTS0145549
• wikiData: Q105379027