Esmareldine A
| Internal ID | 9d4a4737-28fe-4f5f-bbb0-f0b8610ff464 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Triarylamines |
| IUPAC Name | 16-methyl-11-(1-tetradecanoyloxyethyl)-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCC(=O)OC(C)C1=C2C(=CC=C1)N=C3C(=CC4=C(C3=N2)C(C5=C6N4C7=CC=CC(=C7NC6=CC=C5)C(=O)O)C)C(=O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)OC(C)C1=C2C(=CC=C1)N=C3C(=CC4=C(C3=N2)C(C5=C6N4C7=CC=CC(=C7NC6=CC=C5)C(=O)O)C)C(=O)O |
| InChI | InChI=1S/C44H48N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-24-36(49)54-27(3)29-19-16-21-32-38(29)47-41-37-26(2)28-18-15-22-33-42(28)48(35(37)25-31(44(52)53)40(41)45-32)34-23-17-20-30(43(50)51)39(34)46-33/h15-23,25-27,46H,4-14,24H2,1-3H3,(H,50,51)(H,52,53) |
| InChI Key | PZFAVAQITGAQSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H48N4O6 |
| Molecular Weight | 728.90 g/mol |
| Exact Mass | 728.35738526 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 11.00 |
| Atomic LogP (AlogP) | 11.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8428 | 84.28% |
| Caco-2 | - | 0.8492 | 84.92% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6795 | 67.95% |
| OATP2B1 inhibitior | - | 0.5705 | 57.05% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9956 | 99.56% |
| P-glycoprotein inhibitior | + | 0.7966 | 79.66% |
| P-glycoprotein substrate | + | 0.7741 | 77.41% |
| CYP3A4 substrate | + | 0.6638 | 66.38% |
| CYP2C9 substrate | + | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.9005 | 90.05% |
| CYP3A4 inhibition | - | 0.7094 | 70.94% |
| CYP2C9 inhibition | - | 0.7119 | 71.19% |
| CYP2C19 inhibition | - | 0.7607 | 76.07% |
| CYP2D6 inhibition | - | 0.8373 | 83.73% |
| CYP1A2 inhibition | - | 0.7195 | 71.95% |
| CYP2C8 inhibition | + | 0.7463 | 74.63% |
| CYP inhibitory promiscuity | - | 0.5510 | 55.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6432 | 64.32% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | - | 0.8121 | 81.21% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7457 | 74.57% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8960 | 89.60% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8207 | 82.07% |
| Acute Oral Toxicity (c) | III | 0.6734 | 67.34% |
| Estrogen receptor binding | + | 0.8120 | 81.20% |
| Androgen receptor binding | + | 0.7854 | 78.54% |
| Thyroid receptor binding | + | 0.5943 | 59.43% |
| Glucocorticoid receptor binding | + | 0.7015 | 70.15% |
| Aromatase binding | + | 0.5396 | 53.96% |
| PPAR gamma | + | 0.6808 | 68.08% |
| Honey bee toxicity | - | 0.7917 | 79.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9712 | 97.12% |
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 | 99.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.34% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.21% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.75% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.11% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.51% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.22% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.31% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.21% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.97% | 93.03% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.51% | 89.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.16% | 97.36% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.64% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.15% | 94.45% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.06% | 93.04% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.85% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.37% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.47% | 97.25% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.97% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.83% | 98.75% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.75% | 95.71% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.14% | 95.34% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.04% | 89.44% |
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 | 10372751 |
| LOTUS | LTS0067542 |
| wikiData | Q104195588 |