17-Hydroxyheptadec-9-en-11,13-diyn-4-one

Details

• Internal ID: d3a6c32b-f86c-49f6-81ef-fad5109e2e4d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 17-hydroxyheptadec-9-en-11,13-diyn-4-one
• SMILES (Canonical): CCCC(=O)CCCCC=CC#CC#CCCCO
• SMILES (Isomeric): CCCC(=O)CCCCC=CC#CC#CCCCO
• InChI: InChI=1S/C17H24O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,18H,2,8,10-16H2,1H3
• InChI Key: PVYHXMBYIUCEPQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₂
• Molecular Weight: 260.40 g/mol
• Exact Mass: 260.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.7787	77.87%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5330	53.30%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.7865	78.65%
OATP1B3 inhibitior	+	0.8875	88.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8099	80.99%
P-glycoprotein inhibitior	-	0.8967	89.67%
P-glycoprotein substrate	-	0.7736	77.36%
CYP3A4 substrate	+	0.5143	51.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8302	83.02%
CYP3A4 inhibition	-	0.8033	80.33%
CYP2C9 inhibition	-	0.8692	86.92%
CYP2C19 inhibition	-	0.8764	87.64%
CYP2D6 inhibition	-	0.9088	90.88%
CYP1A2 inhibition	+	0.6729	67.29%
CYP2C8 inhibition	-	0.7057	70.57%
CYP inhibitory promiscuity	-	0.8163	81.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6889	68.89%
Eye corrosion	-	0.5790	57.90%
Eye irritation	-	0.5138	51.38%
Skin irritation	-	0.5112	51.12%
Skin corrosion	-	0.9330	93.30%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3948	39.48%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6290	62.90%
skin sensitisation	+	0.7202	72.02%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9551	95.51%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5673	56.73%
Estrogen receptor binding	-	0.7682	76.82%
Androgen receptor binding	-	0.7621	76.21%
Thyroid receptor binding	+	0.5502	55.02%
Glucocorticoid receptor binding	-	0.5986	59.86%
Aromatase binding	-	0.7537	75.37%
PPAR gamma	+	0.6223	62.23%
Honey bee toxicity	-	0.9155	91.55%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.3782	37.82%

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	95.69%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.69%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.78%	94.45%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.49%	95.52%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.31%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.29%	91.11%
CHEMBL1781	P11387	DNA topoisomerase I	81.61%	97.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.14%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.09%	100.00%

Plants that contains it

• Oenanthe crocata

Cross-Links

• PubChem: 162991378
• LOTUS: LTS0089594
• wikiData: Q105215667