[12-(4,4-Dichloropentyl)-13-methyl-2,10,14-trioxo-16-propan-2-yl-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 | 9f56785a-60b0-4351-a5af-9948ceff1477 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [12-(4,4-dichloropentyl)-13-methyl-2,10,14-trioxo-16-propan-2-yl-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H51Cl2N3O11S2/c1-9-11-29(44)40-23(14-19(2)3)27(50-22(7)43)15-30(45)51-28-16-49-35(47)24-17-55-33(42-24)31(20(4)5)53-34(46)21(6)26(12-10-13-37(8,38)39)52-36(48)25-18-54-32(28)41-25/h17-21,23,26-28,31H,9-16H2,1-8H3,(H,40,44) |
| InChI Key | ITOVGLCUPKAIBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H51Cl2N3O11S2 |
| Molecular Weight | 848.90 g/mol |
| Exact Mass | 847.2342072 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.47 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [12-(4,4-Dichloropentyl)-13-methyl-2,10,14-trioxo-16-propan-2-yl-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/2023/11/7ef714e0-85cf-11ee-9d5d-83fc917080d3.jpg "2D Structure of [12-(4,4-Dichloropentyl)-13-methyl-2,10,14-trioxo-16-propan-2-yl-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 | + | 0.9694 | 96.94% |
| Caco-2 | - | 0.8458 | 84.58% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5017 | 50.17% |
| OATP2B1 inhibitior | - | 0.7063 | 70.63% |
| OATP1B1 inhibitior | + | 0.8310 | 83.10% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9899 | 98.99% |
| P-glycoprotein inhibitior | + | 0.7835 | 78.35% |
| P-glycoprotein substrate | + | 0.8323 | 83.23% |
| CYP3A4 substrate | + | 0.7282 | 72.82% |
| CYP2C9 substrate | - | 0.5619 | 56.19% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.7795 | 77.95% |
| CYP2C9 inhibition | - | 0.7127 | 71.27% |
| CYP2C19 inhibition | - | 0.5104 | 51.04% |
| CYP2D6 inhibition | - | 0.8966 | 89.66% |
| CYP1A2 inhibition | - | 0.6269 | 62.69% |
| CYP2C8 inhibition | + | 0.6915 | 69.15% |
| CYP inhibitory promiscuity | - | 0.6316 | 63.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.5753 | 57.53% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | - | 0.7705 | 77.05% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7050 | 70.50% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6013 | 60.13% |
| skin sensitisation | - | 0.8227 | 82.27% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6357 | 63.57% |
| Acute Oral Toxicity (c) | III | 0.6245 | 62.45% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | + | 0.6891 | 68.91% |
| Thyroid receptor binding | + | 0.6159 | 61.59% |
| Glucocorticoid receptor binding | + | 0.7420 | 74.20% |
| Aromatase binding | + | 0.6488 | 64.88% |
| PPAR gamma | + | 0.7641 | 76.41% |
| Honey bee toxicity | - | 0.7067 | 70.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 99.60% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.85% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.20% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.69% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.37% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.91% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.33% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.98% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.41% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.36% | 96.90% |
| CHEMBL3691 | Q13822 | Autotaxin | 90.07% | 96.39% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.69% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.61% | 98.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.49% | 98.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.46% | 97.79% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.94% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.78% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.29% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.26% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.26% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.19% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.18% | 86.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.25% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.19% | 96.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.83% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.74% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.94% | 97.50% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.16% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.07% | 97.29% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.57% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.42% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.34% | 92.62% |
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 | 73020433 |
| LOTUS | LTS0057591 |
| wikiData | Q104169113 |