cyclo[DL-N(Me)Leu-DL-OVal-DL-N(Me)Leu-DL-OVal-DL-N(Me)Val-DL-OVal]
| Internal ID | 98cb2e16-5c2b-4dde-8b59-8e18a02f5f82 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4,10,16-trimethyl-3,9-bis(2-methylpropyl)-6,12,15,18-tetra(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/C35H61N3O9/c1-18(2)16-24-33(42)45-27(21(7)8)30(39)36(13)25(17-19(3)4)34(43)46-29(23(11)12)32(41)38(15)26(20(5)6)35(44)47-28(22(9)10)31(40)37(24)14/h18-29H,16-17H2,1-15H3 |
| InChI Key | JTTUGNJUGZGBIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H61N3O9 |
| Molecular Weight | 667.90 g/mol |
| Exact Mass | 667.44078053 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-N(Me)Leu-DL-OVal-DL-N(Me)Leu-DL-OVal-DL-N(Me)Val-DL-OVal]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-nmeleu-dl-oval-dl-nmeleu-dl-oval-dl-nmeval-dl-oval.jpg "2D Structure of cyclo[DL-N(Me)Leu-DL-OVal-DL-N(Me)Leu-DL-OVal-DL-N(Me)Val-DL-OVal]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7039 | 70.39% |
| Caco-2 | - | 0.7269 | 72.69% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3981 | 39.81% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9123 | 91.23% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7011 | 70.11% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | - | 0.6926 | 69.26% |
| CYP3A4 substrate | - | 0.5437 | 54.37% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.9381 | 93.81% |
| CYP2C9 inhibition | - | 0.9096 | 90.96% |
| CYP2C19 inhibition | - | 0.9010 | 90.10% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.9393 | 93.93% |
| CYP2C8 inhibition | - | 0.9897 | 98.97% |
| CYP inhibitory promiscuity | - | 0.9905 | 99.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7907 | 79.07% |
| Carcinogenicity (trinary) | Non-required | 0.6535 | 65.35% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.8886 | 88.86% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6780 | 67.80% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8850 | 88.50% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6212 | 62.12% |
| Nephrotoxicity | + | 0.4737 | 47.37% |
| Acute Oral Toxicity (c) | III | 0.6358 | 63.58% |
| Estrogen receptor binding | + | 0.6956 | 69.56% |
| Androgen receptor binding | + | 0.6163 | 61.63% |
| Thyroid receptor binding | + | 0.5394 | 53.94% |
| Glucocorticoid receptor binding | + | 0.6537 | 65.37% |
| Aromatase binding | + | 0.6246 | 62.46% |
| PPAR gamma | + | 0.5927 | 59.27% |
| Honey bee toxicity | - | 0.8788 | 87.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6360 | 63.60% |
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 | 96.38% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.28% | 93.67% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.18% | 98.57% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.74% | 91.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.08% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.40% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.70% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.83% | 85.14% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.65% | 94.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.55% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.13% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.05% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75147355 |
| LOTUS | LTS0251159 |
| wikiData | Q104169860 |