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[(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-undeca-4,7-dienoyloxypentyl] tetradecanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2da63089-fb55-4c94-9499-654c1bac5ef1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-undeca-4,7-dienoyloxypentyl] tetradecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H77NO7/c1-4-7-10-13-16-19-20-22-25-27-30-33-40(46)49-36-38(50-41(47)34-31-28-24-18-15-12-9-6-3)42(48)37(35-44)43-39(45)32-29-26-23-21-17-14-11-8-5-2/h12,15,24,28,37-38,42,44,48H,4-11,13-14,16-23,25-27,29-36H2,1-3H3,(H,43,45)/t37-,38-,42+/m0/s1
InChI Key YTZVSMIKWGYJCS-IAKNFJPBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H77NO7
Molecular Weight 708.10 g/mol
Exact Mass 707.57000380 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 12.70
Atomic LogP (AlogP) 9.98
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 36

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S)-4-(dodecanoylamino)-3,5-dihydroxy-2-undeca-4,7-dienoyloxypentyl] tetradecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6374 63.74%
Caco-2 - 0.8429 84.29%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8226 82.26%
OATP2B1 inhibitior - 0.5714 57.14%
OATP1B1 inhibitior + 0.7997 79.97%
OATP1B3 inhibitior + 0.9152 91.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9522 95.22%
P-glycoprotein inhibitior + 0.7239 72.39%
P-glycoprotein substrate - 0.5421 54.21%
CYP3A4 substrate + 0.6101 61.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8599 85.99%
CYP3A4 inhibition - 0.5637 56.37%
CYP2C9 inhibition - 0.8057 80.57%
CYP2C19 inhibition - 0.8529 85.29%
CYP2D6 inhibition - 0.8037 80.37%
CYP1A2 inhibition - 0.7452 74.52%
CYP2C8 inhibition - 0.6653 66.53%
CYP inhibitory promiscuity - 0.8304 83.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6475 64.75%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.8948 89.48%
Skin irritation - 0.8557 85.57%
Skin corrosion - 0.9795 97.95%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4114 41.14%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.5072 50.72%
skin sensitisation - 0.9050 90.50%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity + 0.5052 50.52%
Acute Oral Toxicity (c) III 0.6317 63.17%
Estrogen receptor binding + 0.7791 77.91%
Androgen receptor binding - 0.7895 78.95%
Thyroid receptor binding - 0.6368 63.68%
Glucocorticoid receptor binding + 0.5439 54.39%
Aromatase binding - 0.5167 51.67%
PPAR gamma + 0.5707 57.07%
Honey bee toxicity - 0.9181 91.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6158 61.58%
Fish aquatic toxicity + 0.7073 70.73%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.48% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.19% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.97% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.25% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.78% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.21% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.03% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 90.53% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.90% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.75% 96.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.72% 85.94%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.69% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 86.50% 83.82%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.17% 91.81%
CHEMBL221 P23219 Cyclooxygenase-1 84.85% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 84.82% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.34% 94.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.19% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.10% 89.34%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.00% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.74% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.73% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.20% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.01% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.49% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.44% 98.75%
CHEMBL2885 P07451 Carbonic anhydrase III 80.30% 87.45%
CHEMBL3401 O75469 Pregnane X receptor 80.18% 94.73%

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.
There are no matching plants.

Cross-Links

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PubChem 162961130
LOTUS LTS0192771
wikiData Q105362495