2-[6-(2-Aminoethyl)-12-benzyl-9-butan-2-yl-15-[19-(diaminomethylideneamino)nonadecanoylamino]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]acetic acid
| Internal ID | d9ce52d3-0cb2-46f3-8de2-57249c9bdedd |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[6-(2-aminoethyl)-12-benzyl-9-butan-2-yl-15-[19-(diaminomethylideneamino)nonadecanoylamino]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H79N9O9/c1-4-32(2)40-44(62)52-35(27-28-48)42(60)54-37(31-39(58)59)46(64)65-33(3)41(45(63)53-36(43(61)56-40)30-34-24-20-19-21-25-34)55-38(57)26-22-17-15-13-11-9-7-5-6-8-10-12-14-16-18-23-29-51-47(49)50/h19-21,24-25,32-33,35-37,40-41H,4-18,22-23,26-31,48H2,1-3H3,(H,52,62)(H,53,63)(H,54,60)(H,55,57)(H,56,61)(H,58,59)(H4,49,50,51) |
| InChI Key | BASKMSALPGCWIZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H79N9O9 |
| Molecular Weight | 914.20 g/mol |
| Exact Mass | 913.60007513 g/mol |
| Topological Polar Surface Area (TPSA) | 300.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
![2D Structure of 2-[6-(2-Aminoethyl)-12-benzyl-9-butan-2-yl-15-[19-(diaminomethylideneamino)nonadecanoylamino]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/64dcf9e0-844c-11ee-a274-63ce27f3b824.jpg "2D Structure of 2-[6-(2-Aminoethyl)-12-benzyl-9-butan-2-yl-15-[19-(diaminomethylideneamino)nonadecanoylamino]-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-3-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5100 | 51.00% |
| Caco-2 | - | 0.8606 | 86.06% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5049 | 50.49% |
| OATP2B1 inhibitior | - | 0.7175 | 71.75% |
| OATP1B1 inhibitior | + | 0.8212 | 82.12% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9681 | 96.81% |
| P-glycoprotein inhibitior | + | 0.7446 | 74.46% |
| P-glycoprotein substrate | + | 0.8436 | 84.36% |
| CYP3A4 substrate | + | 0.6586 | 65.86% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8131 | 81.31% |
| CYP3A4 inhibition | - | 0.8950 | 89.50% |
| CYP2C9 inhibition | - | 0.9102 | 91.02% |
| CYP2C19 inhibition | - | 0.8866 | 88.66% |
| CYP2D6 inhibition | - | 0.9177 | 91.77% |
| CYP1A2 inhibition | - | 0.8918 | 89.18% |
| CYP2C8 inhibition | + | 0.6296 | 62.96% |
| CYP inhibitory promiscuity | - | 0.9912 | 99.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9035 | 90.35% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4091 | 40.91% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8386 | 83.86% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6737 | 67.37% |
| Acute Oral Toxicity (c) | III | 0.5978 | 59.78% |
| Estrogen receptor binding | + | 0.8076 | 80.76% |
| Androgen receptor binding | + | 0.6028 | 60.28% |
| Thyroid receptor binding | + | 0.5285 | 52.85% |
| Glucocorticoid receptor binding | + | 0.5866 | 58.66% |
| Aromatase binding | + | 0.6168 | 61.68% |
| PPAR gamma | + | 0.7358 | 73.58% |
| Honey bee toxicity | - | 0.8066 | 80.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4862 | 48.62% |
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 | 98.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.44% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.74% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.03% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.99% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.50% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.76% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.56% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.10% | 94.73% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.65% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.21% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.58% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.92% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.49% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.81% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.89% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.39% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85084734 |
| LOTUS | LTS0182719 |
| wikiData | Q103816608 |