methyl (2Z,11Z)-2-[(1R,2R)-1,2-dihydroxypropyl]tetradeca-2,11-dien-13-ynoate

Details

• Internal ID: c658295c-1313-4b22-989f-71458b0cb11d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: methyl (2Z,11Z)-2-[(1R,2R)-1,2-dihydroxypropyl]tetradeca-2,11-dien-13-ynoate
• InChI: InChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22-3)17(20)15(2)19/h1,5-6,14-15,17,19-20H,7-13H2,2-3H3/b6-5-,16-14-/t15-,17+/m1/s1
• InChI Key: XGTQIFIOKWONJJ-ZZJFDRKYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₄
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7579	75.79%
Caco-2	+	0.5321	53.21%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8086	80.86%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4516	45.16%
P-glycoprotein inhibitior	-	0.7962	79.62%
P-glycoprotein substrate	-	0.7864	78.64%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8652	86.52%
CYP3A4 inhibition	-	0.9033	90.33%
CYP2C9 inhibition	-	0.7165	71.65%
CYP2C19 inhibition	-	0.7753	77.53%
CYP2D6 inhibition	-	0.8927	89.27%
CYP1A2 inhibition	-	0.7548	75.48%
CYP2C8 inhibition	-	0.8655	86.55%
CYP inhibitory promiscuity	-	0.7730	77.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7023	70.23%
Carcinogenicity (trinary)	Non-required	0.6837	68.37%
Eye corrosion	-	0.8831	88.31%
Eye irritation	-	0.9765	97.65%
Skin irritation	-	0.7421	74.21%
Skin corrosion	-	0.9643	96.43%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4829	48.29%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5479	54.79%
skin sensitisation	-	0.6144	61.44%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7863	78.63%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5207	52.07%
Acute Oral Toxicity (c)	III	0.5324	53.24%
Estrogen receptor binding	+	0.7665	76.65%
Androgen receptor binding	-	0.7038	70.38%
Thyroid receptor binding	+	0.5720	57.20%
Glucocorticoid receptor binding	+	0.6840	68.40%
Aromatase binding	+	0.5439	54.39%
PPAR gamma	+	0.6186	61.86%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5076	50.76%
Fish aquatic toxicity	+	0.8867	88.67%

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	95.68%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.25%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.73%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.99%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.99%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.83%	100.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.89%	92.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.43%	89.34%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.43%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.34%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.55%	97.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.15%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.68%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.07%	96.95%

Plants that contains it

• Hortonia floribunda

Cross-Links

• PubChem: 163193536
• LOTUS: LTS0045759
• wikiData: Q105327807