17-Hydroxyheptadeca-7,9-dien-11,13-diyn-4-one

Details

• Internal ID: 2cde4603-5c53-43ff-8e6e-79ccd5dd8261
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 17-hydroxyheptadeca-7,9-dien-11,13-diyn-4-one
• SMILES (Canonical): CCCC(=O)CCC=CC=CC#CC#CCCCO
• SMILES (Isomeric): CCCC(=O)CCC=CC=CC#CC#CCCCO
• InChI: InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,18H,2,11-16H2,1H3
• InChI Key: LNUGFLAFCOXHNN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

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	+	0.7423	74.23%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5330	53.30%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8264	82.64%
OATP1B3 inhibitior	+	0.8875	88.75%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7861	78.61%
P-glycoprotein inhibitior	-	0.9079	90.79%
P-glycoprotein substrate	-	0.7452	74.52%
CYP3A4 substrate	+	0.5386	53.86%
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	-	0.7084	70.84%
CYP inhibitory promiscuity	-	0.8163	81.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6889	68.89%
Eye corrosion	-	0.5790	57.90%
Eye irritation	-	0.6457	64.57%
Skin irritation	-	0.5112	51.12%
Skin corrosion	-	0.9330	93.30%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6829	68.29%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6308	63.08%
skin sensitisation	+	0.7202	72.02%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9551	95.51%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.7096	70.96%
Acute Oral Toxicity (c)	III	0.5673	56.73%
Estrogen receptor binding	-	0.7301	73.01%
Androgen receptor binding	-	0.6350	63.50%
Thyroid receptor binding	+	0.5800	58.00%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6708	67.08%
Honey bee toxicity	-	0.9362	93.62%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
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	93.12%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.90%	94.45%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.30%	95.52%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.72%	92.86%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.38%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.31%	92.08%

Plants that contains it

• Oenanthe crocata

Cross-Links

• PubChem: 54043213
• LOTUS: LTS0069581
• wikiData: Q105154504