[(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-[(1-methyl-2-oxoazepan-3-yl)amino]-9-oxonon-3-en-5-yl] tetradecanoate
| Internal ID | ca80d6f9-820c-4d7e-9cc8-71e1d8c6d7e4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-[(1-methyl-2-oxoazepan-3-yl)amino]-9-oxonon-3-en-5-yl] tetradecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H58N2O7/c1-6-7-8-9-10-11-12-13-14-15-16-20-27(35)41-26(22-21-24(2)3)28(36)29(37)30(40-5)31(38)33-25-19-17-18-23-34(4)32(25)39/h21-22,24-26,28-30,36-37H,6-20,23H2,1-5H3,(H,33,38)/b22-21+ |
| InChI Key | BIXCWCVYGIQELL-QURGRASLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H58N2O7 |
| Molecular Weight | 582.80 g/mol |
| Exact Mass | 582.42440219 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 21 |
| CHEMBL1973236 |
| NSC-646848 |
![2D Structure of [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-[(1-methyl-2-oxoazepan-3-yl)amino]-9-oxonon-3-en-5-yl] tetradecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/32043bb0-868c-11ee-adb0-5d392e15f97f.jpg "2D Structure of [(E)-6,7-dihydroxy-8-methoxy-2-methyl-9-[(1-methyl-2-oxoazepan-3-yl)amino]-9-oxonon-3-en-5-yl] tetradecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7762 | 77.62% |
| Caco-2 | - | 0.8108 | 81.08% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5753 | 57.53% |
| OATP2B1 inhibitior | - | 0.5760 | 57.60% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.8395 | 83.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7814 | 78.14% |
| P-glycoprotein inhibitior | + | 0.6931 | 69.31% |
| P-glycoprotein substrate | + | 0.7515 | 75.15% |
| CYP3A4 substrate | + | 0.6361 | 63.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.6777 | 67.77% |
| CYP2C9 inhibition | - | 0.8860 | 88.60% |
| CYP2C19 inhibition | - | 0.8913 | 89.13% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.9119 | 91.19% |
| CYP2C8 inhibition | - | 0.6866 | 68.66% |
| CYP inhibitory promiscuity | - | 0.9922 | 99.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6272 | 62.72% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9300 | 93.00% |
| Skin irritation | - | 0.7719 | 77.19% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3926 | 39.26% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8738 | 87.38% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5606 | 56.06% |
| Acute Oral Toxicity (c) | III | 0.6868 | 68.68% |
| Estrogen receptor binding | + | 0.6426 | 64.26% |
| Androgen receptor binding | - | 0.5279 | 52.79% |
| Thyroid receptor binding | - | 0.6041 | 60.41% |
| Glucocorticoid receptor binding | + | 0.6649 | 66.49% |
| Aromatase binding | - | 0.5112 | 51.12% |
| PPAR gamma | + | 0.5851 | 58.51% |
| Honey bee toxicity | - | 0.9131 | 91.31% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6493 | 64.93% |
| Fish aquatic toxicity | + | 0.7736 | 77.36% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.99% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.86% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.42% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.07% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.54% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.07% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.78% | 100.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 91.95% | 95.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.67% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.66% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.56% | 89.63% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.22% | 91.03% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 89.93% | 96.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.43% | 90.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.21% | 91.81% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.81% | 92.12% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.27% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.87% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.50% | 92.88% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 85.77% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.73% | 98.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.00% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.76% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.73% | 95.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.56% | 93.67% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 83.53% | 98.57% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.50% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.18% | 90.08% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.09% | 95.36% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.69% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.59% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.26% | 92.62% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.24% | 93.10% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.73% | 90.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.38% | 83.82% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.66% | 95.27% |
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.
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| There are no matching plants. |
| PubChem | 5467020 |
| LOTUS | LTS0222025 |
| wikiData | Q105100752 |