(R)-2-Hydroxytetradecanoic acid ethyl ester

Details

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Internal ID a8761b7b-3aa9-4093-b194-42dec6f9e72f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name ethyl (2R)-2-hydroxytetradecanoate
SMILES (Canonical) CCCCCCCCCCCCC(C(=O)OCC)O
SMILES (Isomeric) CCCCCCCCCCCC[C@H](C(=O)OCC)O
InChI InChI=1S/C16H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19-4-2/h15,17H,3-14H2,1-2H3/t15-/m1/s1
InChI Key ILJLABRQPCOYHY-OAHLLOKOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H32O3
Molecular Weight 272.42 g/mol
Exact Mass 272.23514488 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.22
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (R)-2-Hydroxytetradecanoic acid ethyl ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 + 0.7051 70.51%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 0.8433 84.33%
OATP1B1 inhibitior + 0.9585 95.85%
OATP1B3 inhibitior + 0.9145 91.45%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.4799 47.99%
P-glycoprotein inhibitior - 0.8931 89.31%
P-glycoprotein substrate - 0.9620 96.20%
CYP3A4 substrate - 0.5363 53.63%
CYP2C9 substrate - 0.7928 79.28%
CYP2D6 substrate - 0.8400 84.00%
CYP3A4 inhibition - 0.8890 88.90%
CYP2C9 inhibition - 0.8559 85.59%
CYP2C19 inhibition - 0.9067 90.67%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.6671 66.71%
CYP2C8 inhibition - 0.9612 96.12%
CYP inhibitory promiscuity - 0.8909 89.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.7119 71.19%
Eye corrosion + 0.5468 54.68%
Eye irritation + 0.8562 85.62%
Skin irritation - 0.7903 79.03%
Skin corrosion - 0.9607 96.07%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5841 58.41%
skin sensitisation + 0.6962 69.62%
Respiratory toxicity - 0.9111 91.11%
Reproductive toxicity - 0.8170 81.70%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.6175 61.75%
Acute Oral Toxicity (c) IV 0.7110 71.10%
Estrogen receptor binding - 0.7346 73.46%
Androgen receptor binding - 0.6325 63.25%
Thyroid receptor binding + 0.6274 62.74%
Glucocorticoid receptor binding - 0.6811 68.11%
Aromatase binding - 0.8288 82.88%
PPAR gamma - 0.6478 64.78%
Honey bee toxicity - 0.9756 97.56%
Biodegradation + 0.8000 80.00%
Crustacea aquatic toxicity + 0.6223 62.23%
Fish aquatic toxicity + 0.8709 87.09%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 95.76% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.46% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.98% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.83% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 91.44% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.15% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.41% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.56% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.17% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.86% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.20% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.72% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.32% 85.94%
CHEMBL3401 O75469 Pregnane X receptor 83.79% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.48% 97.25%
CHEMBL2885 P07451 Carbonic anhydrase III 82.20% 87.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.62% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 81.04% 98.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.52% 94.33%
CHEMBL240 Q12809 HERG 80.47% 89.76%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cornus officinalis

Cross-Links

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PubChem 122392616
NPASS NPC49449