(3S,11S)-3,11-Dihydroxytetradecanoic acid methyl ester

Details

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Internal ID d3e2412a-a478-4707-a8b3-67e00292ec93
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name methyl (3S,11S)-3,11-dihydroxytetradecanoate
SMILES (Canonical) CCCC(CCCCCCCC(CC(=O)OC)O)O
SMILES (Isomeric) CCC[C@@H](CCCCCCC[C@@H](CC(=O)OC)O)O
InChI InChI=1S/C15H30O4/c1-3-9-13(16)10-7-5-4-6-8-11-14(17)12-15(18)19-2/h13-14,16-17H,3-12H2,1-2H3/t13-,14-/m0/s1
InChI Key XVHIDNDUMNPTQW-KBPBESRZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H30O4
Molecular Weight 274.40 g/mol
Exact Mass 274.21440943 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,11S)-3,11-Dihydroxytetradecanoic acid methyl ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9553 95.53%
Caco-2 + 0.7598 75.98%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8061 80.61%
OATP2B1 inhibitior - 0.8492 84.92%
OATP1B1 inhibitior + 0.9568 95.68%
OATP1B3 inhibitior + 0.9129 91.29%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7413 74.13%
P-glycoprotein inhibitior - 0.8625 86.25%
P-glycoprotein substrate - 0.7708 77.08%
CYP3A4 substrate - 0.5467 54.67%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8433 84.33%
CYP3A4 inhibition - 0.9006 90.06%
CYP2C9 inhibition - 0.8582 85.82%
CYP2C19 inhibition - 0.8959 89.59%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.7236 72.36%
CYP2C8 inhibition - 0.9549 95.49%
CYP inhibitory promiscuity - 0.9131 91.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7315 73.15%
Carcinogenicity (trinary) Non-required 0.7419 74.19%
Eye corrosion - 0.8379 83.79%
Eye irritation - 0.5509 55.09%
Skin irritation - 0.8828 88.28%
Skin corrosion - 0.9597 95.97%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5249 52.49%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5802 58.02%
skin sensitisation - 0.7903 79.03%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity - 0.8666 86.66%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.7789 77.89%
Acute Oral Toxicity (c) III 0.4555 45.55%
Estrogen receptor binding + 0.5646 56.46%
Androgen receptor binding - 0.7955 79.55%
Thyroid receptor binding + 0.5420 54.20%
Glucocorticoid receptor binding - 0.5888 58.88%
Aromatase binding - 0.7994 79.94%
PPAR gamma - 0.5400 54.00%
Honey bee toxicity - 0.9464 94.64%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity - 0.5705 57.05%
Fish aquatic toxicity + 0.8703 87.03%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.01% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.02% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.26% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.63% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.09% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.55% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.90% 97.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.64% 94.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.60% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.26% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.19% 91.11%
CHEMBL256 P0DMS8 Adenosine A3 receptor 83.19% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.15% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.71% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.01% 91.19%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.98% 92.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.69% 96.00%

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.
Ipomoea nil

Cross-Links

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PubChem 13940716
LOTUS LTS0038188
wikiData Q105342888