[(2R)-2-hydroxypropyl] (Z)-octadec-9-enoate

Details

• Internal ID: 222e415f-642f-487f-a83c-5e988417fbab
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(2R)-2-hydroxypropyl] (Z)-octadec-9-enoate
• SMILES (Canonical): CCCCCCCCC=CCCCCCCCC(=O)OCC(C)O
• SMILES (Isomeric): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C)O
• InChI: InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10-/t20-/m1/s1
• InChI Key: ZVTDEEBSWIQAFJ-JPMGXVIASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₄₀O₃
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.29774513 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.95
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7268	72.68%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6848	68.48%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.8214	82.14%
OATP1B3 inhibitior	+	0.9229	92.29%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6482	64.82%
P-glycoprotein substrate	-	0.9063	90.63%
CYP3A4 substrate	-	0.5559	55.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	-	0.8847	88.47%
CYP2C9 inhibition	-	0.9327	93.27%
CYP2C19 inhibition	-	0.9314	93.14%
CYP2D6 inhibition	-	0.9250	92.50%
CYP1A2 inhibition	-	0.6793	67.93%
CYP2C8 inhibition	-	0.9212	92.12%
CYP inhibitory promiscuity	-	0.8882	88.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.7528	75.28%
Eye corrosion	+	0.5451	54.51%
Eye irritation	+	0.6745	67.45%
Skin irritation	-	0.5613	56.13%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4673	46.73%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6466	64.66%
skin sensitisation	+	0.7381	73.81%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.7467	74.67%
Acute Oral Toxicity (c)	IV	0.6452	64.52%
Estrogen receptor binding	-	0.5755	57.55%
Androgen receptor binding	-	0.8694	86.94%
Thyroid receptor binding	+	0.5158	51.58%
Glucocorticoid receptor binding	-	0.5917	59.17%
Aromatase binding	-	0.8860	88.60%
PPAR gamma	+	0.6457	64.57%
Honey bee toxicity	-	0.9733	97.33%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6378	63.78%
Fish aquatic toxicity	+	0.9128	91.28%

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	98.34%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	97.41%	89.63%
CHEMBL2581	P07339	Cathepsin D	96.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	95.91%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.02%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.78%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.66%	92.08%
CHEMBL299	P17252	Protein kinase C alpha	89.26%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	87.56%	90.17%
CHEMBL2885	P07451	Carbonic anhydrase III	87.09%	87.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.92%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.51%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.47%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.89%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.99%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.87%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.41%	94.45%
CHEMBL1781	P11387	DNA topoisomerase I	84.29%	97.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.50%	89.34%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.24%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.03%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.97%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.58%	82.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.48%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.45%	91.81%
CHEMBL1907	P15144	Aminopeptidase N	81.40%	93.31%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.04%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	80.05%	94.73%

Plants that contains it

• Angelica dahurica

Cross-Links

• PubChem: 76960585
• NPASS: NPC306742