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2-[5-Amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]pentanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate

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 da0dbc80-a2ba-46d8-847f-d65d79ab36f4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name 2-[5-amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]pentanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H74N2O7/c1-31(2)22-17-13-9-5-7-11-15-19-24-33(41)30-36(43)40-34(25-21-27-39)37(44)46-28-29-47-38(45)35(42)26-20-16-12-8-6-10-14-18-23-32(3)4/h31-35,41-42H,5-30,39H2,1-4H3,(H,40,43)
InChI Key UKPKNTKIPGEXJS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H74N2O7
Molecular Weight 671.00 g/mol
Exact Mass 670.54960270 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 10.60
Atomic LogP (AlogP) 7.52
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-Amino-2-[(3-hydroxy-14-methylpentadecanoyl)amino]pentanoyl]oxyethyl 2-hydroxy-13-methyltetradecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8457 84.57%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7256 72.56%
OATP2B1 inhibitior - 0.5614 56.14%
OATP1B1 inhibitior + 0.9399 93.99%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6724 67.24%
P-glycoprotein inhibitior + 0.6765 67.65%
P-glycoprotein substrate + 0.6007 60.07%
CYP3A4 substrate + 0.5969 59.69%
CYP2C9 substrate - 0.6230 62.30%
CYP2D6 substrate - 0.7685 76.85%
CYP3A4 inhibition - 0.7840 78.40%
CYP2C9 inhibition - 0.9018 90.18%
CYP2C19 inhibition - 0.8334 83.34%
CYP2D6 inhibition - 0.8873 88.73%
CYP1A2 inhibition - 0.8968 89.68%
CYP2C8 inhibition - 0.8104 81.04%
CYP inhibitory promiscuity - 0.9167 91.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6391 63.91%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.8655 86.55%
Skin irritation - 0.8547 85.47%
Skin corrosion - 0.9654 96.54%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7333 73.33%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.6558 65.58%
skin sensitisation - 0.8474 84.74%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity - 0.7778 77.78%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.5889 58.89%
Acute Oral Toxicity (c) III 0.6827 68.27%
Estrogen receptor binding + 0.7852 78.52%
Androgen receptor binding + 0.6688 66.88%
Thyroid receptor binding - 0.5228 52.28%
Glucocorticoid receptor binding + 0.5899 58.99%
Aromatase binding + 0.6407 64.07%
PPAR gamma + 0.5826 58.26%
Honey bee toxicity - 0.8913 89.13%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6238 62.38%
Fish aquatic toxicity - 0.6469 64.69%

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
CHEMBL2885 P07451 Carbonic anhydrase III 96.95% 87.45%
CHEMBL2581 P07339 Cathepsin D 95.95% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.94% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.80% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.01% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.40% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.19% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.84% 94.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.09% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.08% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 89.04% 83.82%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.28% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.24% 96.47%
CHEMBL4581 P52732 Kinesin-like protein 1 88.03% 93.18%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.03% 94.80%
CHEMBL1255126 O15151 Protein Mdm4 87.92% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.43% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.17% 89.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.85% 98.05%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.22% 96.95%
CHEMBL236 P41143 Delta opioid receptor 82.26% 99.35%
CHEMBL3401 O75469 Pregnane X receptor 81.37% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.29% 94.33%
CHEMBL2514 O95665 Neurotensin receptor 2 80.93% 100.00%
CHEMBL3776 Q14790 Caspase-8 80.66% 97.06%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.63% 85.31%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.40% 98.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.18% 92.29%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162852042
LOTUS LTS0051003
wikiData Q105274775