Methyl 1-[2-[[2-[[4-acetyloxy-1-[2-[[2-[[3-(3,5-dichloro-4-methoxyphenyl)-2-hydroxyprop-2-enoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]-4-methylazetidine-2-carboxylate
| Internal ID | 96f48371-4c8c-4337-9a96-bad1ffd7e068 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | methyl 1-[2-[[2-[[4-acetyloxy-1-[2-[[2-[[3-(3,5-dichloro-4-methoxyphenyl)-2-hydroxyprop-2-enoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]-4-methylazetidine-2-carboxylate |
| SMILES (Canonical) | CC1CC(N1C(=O)C(C(C)C)N(C(=O)C(CC(C)C)NC(=O)C2CC(C(N2C(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(=CC3=CC(=C(C(=C3)Cl)OC)Cl)O)C)OC(=O)C)O)C(=O)OC |
| SMILES (Isomeric) | CC1CC(N1C(=O)C(C(C)C)N(C(=O)C(CC(C)C)NC(=O)C2CC(C(N2C(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(=CC3=CC(=C(C(=C3)Cl)OC)Cl)O)C)OC(=O)C)O)C(=O)OC |
| InChI | InChI=1S/C45H66Cl2N6O14/c1-20(2)13-30(49-41(59)36(25(9)54)50-40(58)34(56)18-27-16-28(46)38(65-11)29(47)17-27)42(60)52-24(8)35(67-26(10)55)19-32(52)39(57)48-31(14-21(3)4)43(61)53(64)37(22(5)6)44(62)51-23(7)15-33(51)45(63)66-12/h16-18,20-25,30-33,35-37,54,56,64H,13-15,19H2,1-12H3,(H,48,57)(H,49,59)(H,50,58) |
| InChI Key | WCRMNPOFZYKXJQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H66Cl2N6O14 |
| Molecular Weight | 985.90 g/mol |
| Exact Mass | 984.4014062 g/mol |
| Topological Polar Surface Area (TPSA) | 271.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of Methyl 1-[2-[[2-[[4-acetyloxy-1-[2-[[2-[[3-(3,5-dichloro-4-methoxyphenyl)-2-hydroxyprop-2-enoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]-4-methylazetidine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/27d15ea0-8598-11ee-8d10-213714d467ca.jpg "2D Structure of Methyl 1-[2-[[2-[[4-acetyloxy-1-[2-[[2-[[3-(3,5-dichloro-4-methoxyphenyl)-2-hydroxyprop-2-enoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]-hydroxyamino]-3-methylbutanoyl]-4-methylazetidine-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8003 | 80.03% |
| Caco-2 | - | 0.8617 | 86.17% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5586 | 55.86% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.8246 | 82.46% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8568 | 85.68% |
| BSEP inhibitior | + | 0.9236 | 92.36% |
| P-glycoprotein inhibitior | + | 0.7451 | 74.51% |
| P-glycoprotein substrate | + | 0.8192 | 81.92% |
| CYP3A4 substrate | + | 0.7352 | 73.52% |
| CYP2C9 substrate | - | 0.8076 | 80.76% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.5193 | 51.93% |
| CYP2C9 inhibition | - | 0.7353 | 73.53% |
| CYP2C19 inhibition | - | 0.6346 | 63.46% |
| CYP2D6 inhibition | - | 0.8588 | 85.88% |
| CYP1A2 inhibition | - | 0.7518 | 75.18% |
| CYP2C8 inhibition | + | 0.6674 | 66.74% |
| CYP inhibitory promiscuity | - | 0.8139 | 81.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.4773 | 47.73% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9021 | 90.21% |
| Skin irritation | - | 0.7589 | 75.89% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4774 | 47.74% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5401 | 54.01% |
| skin sensitisation | - | 0.8289 | 82.89% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7168 | 71.68% |
| Acute Oral Toxicity (c) | III | 0.5684 | 56.84% |
| Estrogen receptor binding | + | 0.8313 | 83.13% |
| Androgen receptor binding | + | 0.7288 | 72.88% |
| Thyroid receptor binding | + | 0.6093 | 60.93% |
| Glucocorticoid receptor binding | + | 0.7320 | 73.20% |
| Aromatase binding | + | 0.6754 | 67.54% |
| PPAR gamma | + | 0.7973 | 79.73% |
| Honey bee toxicity | - | 0.6673 | 66.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6652 | 66.52% |
| Fish aquatic toxicity | + | 0.9721 | 97.21% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.77% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.08% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.08% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 95.95% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.78% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.46% | 96.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.77% | 98.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.29% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.89% | 97.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.72% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.58% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.90% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.38% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.36% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 90.23% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.60% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.16% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.96% | 96.90% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.85% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.66% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.80% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.62% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.89% | 93.10% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.45% | 95.71% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.02% | 97.06% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.49% | 100.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 84.45% | 98.57% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.48% | 93.67% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.28% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.72% | 93.00% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 81.12% | 95.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.45% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.02% | 90.71% |
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 | 162975971 |
| LOTUS | LTS0089635 |
| wikiData | Q104200102 |