[12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-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] acetate
| Internal ID | 8bb46846-efb7-4196-b9cc-3d28d0728ab8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-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] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3 |
| InChI Key | USXIYWCPCGVOKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34Cl2N2O9S2 |
| Molecular Weight | 665.60 g/mol |
| Exact Mass | 664.1082784 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-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] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c43c4ae0-8640-11ee-a1ca-7363d283636c.jpg "2D Structure of [12-(4,4-Dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-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] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8739 | 87.39% |
| Caco-2 | - | 0.8216 | 82.16% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5157 | 51.57% |
| OATP2B1 inhibitior | - | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.8491 | 84.91% |
| OATP1B3 inhibitior | + | 0.9151 | 91.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8456 | 84.56% |
| P-glycoprotein inhibitior | + | 0.7903 | 79.03% |
| P-glycoprotein substrate | + | 0.5210 | 52.10% |
| CYP3A4 substrate | + | 0.7014 | 70.14% |
| CYP2C9 substrate | - | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.8768 | 87.68% |
| CYP2C9 inhibition | - | 0.7223 | 72.23% |
| CYP2C19 inhibition | - | 0.5406 | 54.06% |
| CYP2D6 inhibition | - | 0.8973 | 89.73% |
| CYP1A2 inhibition | - | 0.6846 | 68.46% |
| CYP2C8 inhibition | + | 0.6288 | 62.88% |
| CYP inhibitory promiscuity | - | 0.8828 | 88.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.4880 | 48.80% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9213 | 92.13% |
| Skin irritation | - | 0.7560 | 75.60% |
| Skin corrosion | - | 0.8829 | 88.29% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6068 | 60.68% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5426 | 54.26% |
| skin sensitisation | - | 0.8076 | 80.76% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7567 | 75.67% |
| Acute Oral Toxicity (c) | III | 0.6116 | 61.16% |
| Estrogen receptor binding | + | 0.6829 | 68.29% |
| Androgen receptor binding | + | 0.6673 | 66.73% |
| Thyroid receptor binding | + | 0.5568 | 55.68% |
| Glucocorticoid receptor binding | + | 0.6900 | 69.00% |
| Aromatase binding | + | 0.6792 | 67.92% |
| PPAR gamma | + | 0.6665 | 66.65% |
| Honey bee toxicity | - | 0.7424 | 74.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9306 | 93.06% |
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 | 95.07% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.71% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.50% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.36% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.66% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.87% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.31% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.13% | 83.82% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.34% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.53% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.27% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.94% | 89.63% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.68% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.33% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.99% | 97.53% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.59% | 92.29% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.23% | 93.03% |
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 | 22297345 |
| LOTUS | LTS0176097 |
| wikiData | Q105278556 |