cyclo[DL-N(Me)Leu-DL-OVal-DL-N(Me)xiIle-DL-OVal-DL-N(Me)xiIle-DL-OVal]
| Internal ID | 5441c253-a133-446c-8890-7c413b027331 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3,9-di(butan-2-yl)-4,10,16-trimethyl-15-(2-methylpropyl)-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H63N3O9/c1-16-23(11)26-35(44)47-28(20(5)6)31(40)37(13)25(18-19(3)4)34(43)46-29(21(7)8)32(41)38(14)27(24(12)17-2)36(45)48-30(22(9)10)33(42)39(26)15/h19-30H,16-18H2,1-15H3 |
| InChI Key | VMUDDRIYPOJBCX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H63N3O9 |
| Molecular Weight | 681.90 g/mol |
| Exact Mass | 681.45643060 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-N(Me)Leu-DL-OVal-DL-N(Me)xiIle-DL-OVal-DL-N(Me)xiIle-DL-OVal]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-nmeleu-dl-oval-dl-nmexiile-dl-oval-dl-nmexiile-dl-oval.jpg "2D Structure of cyclo[DL-N(Me)Leu-DL-OVal-DL-N(Me)xiIle-DL-OVal-DL-N(Me)xiIle-DL-OVal]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7645 | 76.45% |
| Caco-2 | - | 0.7403 | 74.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.3942 | 39.42% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8860 | 88.60% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6017 | 60.17% |
| P-glycoprotein inhibitior | + | 0.7468 | 74.68% |
| P-glycoprotein substrate | - | 0.6516 | 65.16% |
| CYP3A4 substrate | - | 0.5418 | 54.18% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8874 | 88.74% |
| CYP2C9 inhibition | - | 0.8479 | 84.79% |
| CYP2C19 inhibition | - | 0.8515 | 85.15% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.9068 | 90.68% |
| CYP2C8 inhibition | - | 0.9778 | 97.78% |
| CYP inhibitory promiscuity | - | 0.9836 | 98.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7807 | 78.07% |
| Carcinogenicity (trinary) | Non-required | 0.6272 | 62.72% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.8871 | 88.71% |
| Skin irritation | - | 0.7676 | 76.76% |
| Skin corrosion | - | 0.9096 | 90.96% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6642 | 66.42% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8644 | 86.44% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6462 | 64.62% |
| Nephrotoxicity | + | 0.4578 | 45.78% |
| Acute Oral Toxicity (c) | III | 0.6697 | 66.97% |
| Estrogen receptor binding | + | 0.7098 | 70.98% |
| Androgen receptor binding | + | 0.6244 | 62.44% |
| Thyroid receptor binding | + | 0.5192 | 51.92% |
| Glucocorticoid receptor binding | + | 0.6629 | 66.29% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | + | 0.5780 | 57.80% |
| Honey bee toxicity | - | 0.8740 | 87.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5258 | 52.58% |
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 | 96.48% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.74% | 91.76% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.28% | 98.57% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.44% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.37% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.84% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.16% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.93% | 94.73% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.31% | 93.67% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.64% | 94.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.56% | 90.08% |
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 | 73091962 |
| LOTUS | LTS0065334 |
| wikiData | Q104199600 |