3-Benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
| Internal ID | d8be509a-9d23-4a1c-8d7f-e35e09678ef8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H53N3O9/c1-10-15-27-36(7,8)35(45)46-23(6)33(43)47-26(20-24-16-12-11-13-17-24)32(42)39-19-14-18-25(39)31(41)38(9)29(22(4)5)30(40)37-28(21(2)3)34(44)48-27/h11-13,16-17,21-23,25-29H,10,14-15,18-20H2,1-9H3,(H,37,40) |
| InChI Key | QXWOTWUQMDHDCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H53N3O9 |
| Molecular Weight | 671.80 g/mol |
| Exact Mass | 671.37818028 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-Benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-pro-dl-nmeval-dl-val-unk.jpg "2D Structure of 3-Benzyl-6,9,9,17-tetramethyl-13,16-di(propan-2-yl)-10-propyl-4,7,11-trioxa-1,14,17-triazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8781 | 87.81% |
| Caco-2 | - | 0.7897 | 78.97% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4671 | 46.71% |
| OATP2B1 inhibitior | + | 0.5753 | 57.53% |
| OATP1B1 inhibitior | + | 0.8291 | 82.91% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9391 | 93.91% |
| P-glycoprotein inhibitior | + | 0.8374 | 83.74% |
| P-glycoprotein substrate | + | 0.8095 | 80.95% |
| CYP3A4 substrate | + | 0.6790 | 67.90% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8245 | 82.45% |
| CYP3A4 inhibition | - | 0.8195 | 81.95% |
| CYP2C9 inhibition | - | 0.7874 | 78.74% |
| CYP2C19 inhibition | - | 0.7381 | 73.81% |
| CYP2D6 inhibition | - | 0.8993 | 89.93% |
| CYP1A2 inhibition | - | 0.8865 | 88.65% |
| CYP2C8 inhibition | + | 0.5770 | 57.70% |
| CYP inhibitory promiscuity | - | 0.9591 | 95.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6517 | 65.17% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9342 | 93.42% |
| Skin irritation | - | 0.7977 | 79.77% |
| Skin corrosion | - | 0.8723 | 87.23% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3881 | 38.81% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6267 | 62.67% |
| skin sensitisation | - | 0.8803 | 88.03% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7385 | 73.85% |
| Acute Oral Toxicity (c) | III | 0.7451 | 74.51% |
| Estrogen receptor binding | + | 0.7774 | 77.74% |
| Androgen receptor binding | + | 0.6767 | 67.67% |
| Thyroid receptor binding | + | 0.5558 | 55.58% |
| Glucocorticoid receptor binding | + | 0.7820 | 78.20% |
| Aromatase binding | + | 0.6168 | 61.68% |
| PPAR gamma | + | 0.7805 | 78.05% |
| Honey bee toxicity | - | 0.8302 | 83.02% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9072 | 90.72% |
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 | 99.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.07% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.52% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.92% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.83% | 85.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.57% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.50% | 97.64% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.18% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.04% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.51% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.93% | 82.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.62% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.25% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.36% | 88.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.60% | 92.97% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.23% | 98.59% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.72% | 91.76% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.44% | 90.17% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 82.42% | 97.63% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.35% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.29% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.85% | 96.47% |
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 | 75113986 |
| LOTUS | LTS0206492 |
| wikiData | Q104196326 |