[12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] 3-acetyloxy-4-(butanoylamino)-6-methylheptanoate
| Internal ID | 8d9c429c-4872-43bf-b0d9-022691b0e26a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] 3-acetyloxy-4-(butanoylamino)-6-methylheptanoate |
| SMILES (Canonical) | CCCC(=O)NC(CC(C)C)C(CC(=O)OC1COC(=O)C2=CSC(=N2)C(OC(=O)C(C(OC(=O)C3=CSC1=N3)CCCC(C)(Cl)Cl)C)C(C)(C)O)OC(=O)C |
| SMILES (Isomeric) | CCCC(=O)NC(CC(C)C)C(CC(=O)OC1COC(=O)C2=CSC(=N2)C(OC(=O)C(C(OC(=O)C3=CSC1=N3)CCCC(C)(Cl)Cl)C)C(C)(C)O)OC(=O)C |
| InChI | InChI=1S/C37H51Cl2N3O12S2/c1-9-11-28(44)40-22(14-19(2)3)26(51-21(5)43)15-29(45)52-27-16-50-34(47)23-17-56-32(42-23)30(36(6,7)49)54-33(46)20(4)25(12-10-13-37(8,38)39)53-35(48)24-18-55-31(27)41-24/h17-20,22,25-27,30,49H,9-16H2,1-8H3,(H,40,44) |
| InChI Key | UQKCUAHEIXPDOS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H51Cl2N3O12S2 |
| Molecular Weight | 864.90 g/mol |
| Exact Mass | 863.2291218 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.59 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] 3-acetyloxy-4-(butanoylamino)-6-methylheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ad9cd0a0-85d9-11ee-afa2-4f2c6708b490.jpg "2D Structure of [12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-13-methyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] 3-acetyloxy-4-(butanoylamino)-6-methylheptanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9494 | 94.94% |
| Caco-2 | - | 0.8492 | 84.92% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5558 | 55.58% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.8333 | 83.33% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9860 | 98.60% |
| P-glycoprotein inhibitior | + | 0.7713 | 77.13% |
| P-glycoprotein substrate | + | 0.8292 | 82.92% |
| CYP3A4 substrate | + | 0.7282 | 72.82% |
| CYP2C9 substrate | + | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8706 | 87.06% |
| CYP3A4 inhibition | - | 0.7110 | 71.10% |
| CYP2C9 inhibition | - | 0.7800 | 78.00% |
| CYP2C19 inhibition | - | 0.6336 | 63.36% |
| CYP2D6 inhibition | - | 0.8887 | 88.87% |
| CYP1A2 inhibition | - | 0.7398 | 73.98% |
| CYP2C8 inhibition | + | 0.7237 | 72.37% |
| CYP inhibitory promiscuity | - | 0.7870 | 78.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.5393 | 53.93% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9135 | 91.35% |
| Skin irritation | - | 0.7632 | 76.32% |
| Skin corrosion | - | 0.9155 | 91.55% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3737 | 37.37% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6138 | 61.38% |
| skin sensitisation | - | 0.8238 | 82.38% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4640 | 46.40% |
| Acute Oral Toxicity (c) | III | 0.6092 | 60.92% |
| Estrogen receptor binding | + | 0.8149 | 81.49% |
| Androgen receptor binding | + | 0.6980 | 69.80% |
| Thyroid receptor binding | + | 0.6105 | 61.05% |
| Glucocorticoid receptor binding | + | 0.7090 | 70.90% |
| Aromatase binding | + | 0.6645 | 66.45% |
| PPAR gamma | + | 0.7607 | 76.07% |
| Honey bee toxicity | - | 0.7069 | 70.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 | 99.79% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.99% | 83.82% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.94% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.27% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.95% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.70% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.60% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.03% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.95% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.66% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.79% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.67% | 96.90% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.84% | 92.29% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.62% | 97.53% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.49% | 98.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.20% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.03% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.01% | 96.09% |
| CHEMBL3691 | Q13822 | Autotaxin | 86.91% | 96.39% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.18% | 85.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.75% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.92% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.39% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.31% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.19% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.77% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.00% | 93.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.88% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.66% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.49% | 98.03% |
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 | 73032667 |
| LOTUS | LTS0036387 |
| wikiData | Q104198668 |