CID 85091718
| Internal ID | 6b60df30-670e-4eb3-a3f3-693a06c49c56 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | |
| SMILES (Canonical) | CCC1C=CCCC2(O1)CC3CCC4N3C(=NC5(C4C(=O)OCCCCCCCCCCCCCC(CC(=O)N(CCCCN)CCCN)O)CCCC(O5)C)N2 |
| SMILES (Isomeric) | CCC1C=CCCC2(O1)CC3CCC4N3C(=NC5(C4C(=O)OCCCCCCCCCCCCCC(CC(=O)N(CCCCN)CCCN)O)CCCC(O5)C)N2 |
| InChI | InChI=1S/C45H80N6O6/c1-3-38-23-14-15-26-44(57-38)34-36-24-25-39-41(45(27-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-12-10-8-6-4-5-7-9-11-13-22-37(52)33-40(53)50(31-20-29-47)30-17-16-28-46/h14,23,35-39,41,52H,3-13,15-22,24-34,46-47H2,1-2H3,(H,48,49) |
| InChI Key | UBYMWGAADWDQPX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H80N6O6 |
| Molecular Weight | 801.20 g/mol |
| Exact Mass | 800.61393429 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.82 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9278 | 92.78% |
| Caco-2 | - | 0.8478 | 84.78% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5901 | 59.01% |
| OATP2B1 inhibitior | - | 0.5772 | 57.72% |
| OATP1B1 inhibitior | + | 0.8471 | 84.71% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8736 | 87.36% |
| P-glycoprotein inhibitior | + | 0.7389 | 73.89% |
| P-glycoprotein substrate | + | 0.7949 | 79.49% |
| CYP3A4 substrate | + | 0.7361 | 73.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8163 | 81.63% |
| CYP3A4 inhibition | - | 0.5210 | 52.10% |
| CYP2C9 inhibition | - | 0.8290 | 82.90% |
| CYP2C19 inhibition | - | 0.7971 | 79.71% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | - | 0.8510 | 85.10% |
| CYP2C8 inhibition | + | 0.7089 | 70.89% |
| CYP inhibitory promiscuity | - | 0.9443 | 94.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5652 | 56.52% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9063 | 90.63% |
| Skin irritation | - | 0.7741 | 77.41% |
| Skin corrosion | - | 0.9121 | 91.21% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5540 | 55.40% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6718 | 67.18% |
| Acute Oral Toxicity (c) | III | 0.5864 | 58.64% |
| Estrogen receptor binding | + | 0.7708 | 77.08% |
| Androgen receptor binding | + | 0.7480 | 74.80% |
| Thyroid receptor binding | + | 0.5327 | 53.27% |
| Glucocorticoid receptor binding | + | 0.6321 | 63.21% |
| Aromatase binding | + | 0.6323 | 63.23% |
| PPAR gamma | + | 0.6632 | 66.32% |
| Honey bee toxicity | - | 0.6969 | 69.69% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8383 | 83.83% |
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 | 99.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.56% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.95% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 93.19% | 89.92% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.02% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.78% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.19% | 98.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.57% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.40% | 96.21% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.23% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.19% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.01% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.78% | 82.69% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.70% | 98.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.29% | 90.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.23% | 93.18% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.83% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.72% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.26% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.76% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.16% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.00% | 97.50% |
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 | 85091718 |
| LOTUS | LTS0226913 |
| wikiData | Q105269744 |