CID 13055189
| Internal ID | b6888817-7177-4486-ba58-3be7edc171b6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2,4-diamino-N-[6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H71N13O8/c1-23(2)20-31-35(56)47-19-14-30(48-34(55)26(46)10-15-42)39(60)50-29(13-18-45)38(59)54-33(22-25-8-6-5-7-9-25)41(62)53-32(21-24(3)4)40(61)51-27(11-16-43)36(57)49-28(12-17-44)37(58)52-31/h5-9,23-24,26-33H,10-22,42-46H2,1-4H3,(H,47,56)(H,48,55)(H,49,57)(H,50,60)(H,51,61)(H,52,58)(H,53,62)(H,54,59) |
| InChI Key | MCPSAWYCTILOSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H71N13O8 |
| Molecular Weight | 874.10 g/mol |
| Exact Mass | 873.55485627 g/mol |
| Topological Polar Surface Area (TPSA) | 363.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -4.04 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 16 |
| SCHEMBL31084523 |
| CHEBI:223043 |
| 2,4-diamino-N-[6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]butanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7970 | 79.70% |
| Caco-2 | - | 0.8663 | 86.63% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.3412 | 34.12% |
| OATP2B1 inhibitior | - | 0.5712 | 57.12% |
| OATP1B1 inhibitior | + | 0.9458 | 94.58% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9187 | 91.87% |
| P-glycoprotein inhibitior | + | 0.7616 | 76.16% |
| P-glycoprotein substrate | + | 0.8526 | 85.26% |
| CYP3A4 substrate | + | 0.6046 | 60.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7683 | 76.83% |
| CYP3A4 inhibition | - | 0.8975 | 89.75% |
| CYP2C9 inhibition | - | 0.9102 | 91.02% |
| CYP2C19 inhibition | - | 0.8301 | 83.01% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.9087 | 90.87% |
| CYP2C8 inhibition | - | 0.6474 | 64.74% |
| CYP inhibitory promiscuity | - | 0.9827 | 98.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6807 | 68.07% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9072 | 90.72% |
| Skin irritation | - | 0.7728 | 77.28% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6626 | 66.26% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5157 | 51.57% |
| skin sensitisation | - | 0.8831 | 88.31% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5210 | 52.10% |
| Acute Oral Toxicity (c) | III | 0.6951 | 69.51% |
| Estrogen receptor binding | + | 0.7790 | 77.90% |
| Androgen receptor binding | + | 0.6472 | 64.72% |
| Thyroid receptor binding | + | 0.5204 | 52.04% |
| Glucocorticoid receptor binding | - | 0.4636 | 46.36% |
| Aromatase binding | + | 0.6339 | 63.39% |
| PPAR gamma | + | 0.7481 | 74.81% |
| Honey bee toxicity | - | 0.8990 | 89.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5700 | 57.00% |
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 | 99.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.38% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.44% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.53% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.27% | 91.11% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 90.82% | 98.24% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.12% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.40% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.99% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.10% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.83% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.65% | 90.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.63% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.96% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.79% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.54% | 97.14% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.85% | 98.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.04% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.45% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13055189 |
| LOTUS | LTS0034800 |
| wikiData | Q105161366 |