[(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate

Details

• Internal ID: 783d40c5-12a5-4856-8e75-495fd5145bc7
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Diradylglycerols > Diacylglycerols > 1,2-diacylglycerols
• IUPAC Name: [(2R)-3-hydroxy-2-[(Z)-2-methylbut-2-enoyl]oxypropyl] 8-methylnonanoate
• SMILES (Canonical): CC=C(C)C(=O)OC(CO)COC(=O)CCCCCCC(C)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H](CO)COC(=O)CCCCCCC(C)C
• InChI: InChI=1S/C18H32O5/c1-5-15(4)18(21)23-16(12-19)13-22-17(20)11-9-7-6-8-10-14(2)3/h5,14,16,19H,6-13H2,1-4H3/b15-5-/t16-/m1/s1
• InChI Key: MCMISHWWUSQRJY-STJUIISESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₅
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.22497412 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9453	94.53%
Caco-2	+	0.6235	62.35%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8393	83.93%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9226	92.26%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5208	52.08%
P-glycoprotein inhibitior	-	0.7002	70.02%
P-glycoprotein substrate	-	0.7454	74.54%
CYP3A4 substrate	+	0.5494	54.94%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.9092	90.92%
CYP3A4 inhibition	-	0.7161	71.61%
CYP2C9 inhibition	-	0.7934	79.34%
CYP2C19 inhibition	-	0.8308	83.08%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.8387	83.87%
CYP2C8 inhibition	-	0.9227	92.27%
CYP inhibitory promiscuity	-	0.9347	93.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6823	68.23%
Carcinogenicity (trinary)	Non-required	0.6301	63.01%
Eye corrosion	-	0.9230	92.30%
Eye irritation	-	0.7953	79.53%
Skin irritation	-	0.6784	67.84%
Skin corrosion	-	0.9833	98.33%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7434	74.34%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	-	0.8233	82.33%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.8941	89.41%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.5662	56.62%
Acute Oral Toxicity (c)	IV	0.6107	61.07%
Estrogen receptor binding	-	0.5455	54.55%
Androgen receptor binding	-	0.9124	91.24%
Thyroid receptor binding	+	0.6373	63.73%
Glucocorticoid receptor binding	+	0.5822	58.22%
Aromatase binding	-	0.7447	74.47%
PPAR gamma	+	0.5487	54.87%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5376	53.76%
Fish aquatic toxicity	+	0.9422	94.22%

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	96.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.42%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.04%	97.29%
CHEMBL2581	P07339	Cathepsin D	91.80%	98.95%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.19%	92.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.73%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.57%	89.34%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.45%	97.21%
CHEMBL1937	Q92769	Histone deacetylase 2	86.22%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.17%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.25%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	84.68%	87.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.52%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.45%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.04%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.97%	91.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.93%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.88%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.76%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.73%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.63%	95.17%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.61%	92.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.06%	85.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.10%	82.69%
CHEMBL299	P17252	Protein kinase C alpha	80.82%	98.03%

Plants that contains it

• Helichrysum argyrophyllum

Cross-Links

• PubChem: 163029720
• LOTUS: LTS0139905
• wikiData: Q105161292