Methyl 3-hydroxyheptadeca-7,9,15-trien-11,13-diynoate

Details

• Internal ID: fac0ff96-6a3b-4012-84ed-4a2beeeca7e3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: methyl 3-hydroxyheptadeca-7,9,15-trien-11,13-diynoate
• SMILES (Canonical): CC=CC#CC#CC=CC=CCCCC(CC(=O)OC)O
• SMILES (Isomeric): CC=CC#CC#CC=CC=CCCCC(CC(=O)OC)O
• InChI: InChI=1S/C18H22O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21-2/h3-4,9-12,17,19H,13-16H2,1-2H3
• InChI Key: NOIYVUCQNSWLBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₃
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	+	0.5807	58.07%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7860	78.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8678	86.78%
OATP1B3 inhibitior	+	0.9206	92.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7228	72.28%
P-glycoprotein inhibitior	-	0.7937	79.37%
P-glycoprotein substrate	-	0.6670	66.70%
CYP3A4 substrate	+	0.5706	57.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	-	0.8506	85.06%
CYP2C19 inhibition	-	0.8470	84.70%
CYP2D6 inhibition	-	0.9424	94.24%
CYP1A2 inhibition	-	0.6692	66.92%
CYP2C8 inhibition	-	0.8649	86.49%
CYP inhibitory promiscuity	-	0.8650	86.50%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6615	66.15%
Carcinogenicity (trinary)	Non-required	0.7476	74.76%
Eye corrosion	+	0.5000	50.00%
Eye irritation	-	0.9539	95.39%
Skin irritation	-	0.6397	63.97%
Skin corrosion	-	0.9033	90.33%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8317	83.17%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.4821	48.21%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8231	82.31%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.8139	81.39%
Acute Oral Toxicity (c)	III	0.5336	53.36%
Estrogen receptor binding	+	0.6810	68.10%
Androgen receptor binding	-	0.4885	48.85%
Thyroid receptor binding	+	0.6129	61.29%
Glucocorticoid receptor binding	+	0.6489	64.89%
Aromatase binding	-	0.5231	52.31%
PPAR gamma	+	0.6144	61.44%
Honey bee toxicity	-	0.8337	83.37%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7870	78.70%

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	95.81%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.45%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.76%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.86%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.10%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.07%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.03%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.73%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.61%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.93%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.92%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.68%	97.21%

Plants that contains it

• Baccharis trinervis

Cross-Links

• PubChem: 162969761
• LOTUS: LTS0160937
• wikiData: Q105182599