4,19-Dimethyl-3,12-bis(2-methylpropyl)-6,9,15-tri(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacycloicosane-2,5,8,11,14,17-hexone
| Internal ID | 39f5d33e-5d2d-4ae2-bf6c-7853631f663e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4,19-dimethyl-3,12-bis(2-methylpropyl)-6,9,15-tri(propan-2-yl)-1,10-dioxa-4,7,13,16-tetrazacycloicosane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H58N4O8/c1-17(2)13-23-32(42)45-28(21(9)10)30(40)36-27(20(7)8)31(41)37(12)24(14-18(3)4)33(43)44-16-22(11)15-25(38)35-26(19(5)6)29(39)34-23/h17-24,26-28H,13-16H2,1-12H3,(H,34,39)(H,35,38)(H,36,40) |
| InChI Key | CWCLCJUWNJYVCD-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H58N4O8 |
| Molecular Weight | 638.80 g/mol |
| Exact Mass | 638.42546482 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL2002215 |
| DTXSID70951616 |
| NCI60_000519 |
| 8,14,17-Trihydroxy-4,19-dimethyl-3,12-bis(2-methylpropyl)-6,9,15-tri(propan-2-yl)-1,10-dioxa-4,7,13,16-tetraazacycloicosa-7,13,16-triene-2,5,11-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4912 | 49.12% |
| Caco-2 | - | 0.8125 | 81.25% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6448 | 64.48% |
| OATP2B1 inhibitior | - | 0.7115 | 71.15% |
| OATP1B1 inhibitior | + | 0.8357 | 83.57% |
| OATP1B3 inhibitior | + | 0.9028 | 90.28% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7329 | 73.29% |
| P-glycoprotein inhibitior | + | 0.7249 | 72.49% |
| P-glycoprotein substrate | + | 0.7885 | 78.85% |
| CYP3A4 substrate | + | 0.6201 | 62.01% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8590 | 85.90% |
| CYP2C9 inhibition | - | 0.9213 | 92.13% |
| CYP2C19 inhibition | - | 0.8662 | 86.62% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.9305 | 93.05% |
| CYP2C8 inhibition | - | 0.8538 | 85.38% |
| CYP inhibitory promiscuity | - | 0.9933 | 99.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8107 | 81.07% |
| Carcinogenicity (trinary) | Non-required | 0.6478 | 64.78% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9221 | 92.21% |
| Skin irritation | - | 0.7742 | 77.42% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6431 | 64.31% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8791 | 87.91% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6572 | 65.72% |
| Acute Oral Toxicity (c) | III | 0.6321 | 63.21% |
| Estrogen receptor binding | + | 0.7559 | 75.59% |
| Androgen receptor binding | + | 0.6688 | 66.88% |
| Thyroid receptor binding | + | 0.6093 | 60.93% |
| Glucocorticoid receptor binding | + | 0.7182 | 71.82% |
| Aromatase binding | + | 0.6851 | 68.51% |
| PPAR gamma | + | 0.6867 | 68.67% |
| Honey bee toxicity | - | 0.7758 | 77.58% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5988 | 59.88% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.82% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.36% | 96.61% |
| CHEMBL1949 | P62937 | Cyclophilin A | 95.16% | 98.57% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.39% | 94.66% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.86% | 85.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.23% | 96.31% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.52% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.09% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.77% | 94.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.27% | 89.67% |
| CHEMBL204 | P00734 | Thrombin | 85.84% | 96.01% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.36% | 94.50% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.06% | 92.12% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.54% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.49% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.75% | 93.67% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.26% | 80.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.22% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.38% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.99% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.82% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.48% | 93.00% |
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 | 122726 |
| LOTUS | LTS0171996 |
| wikiData | Q105103317 |