3-(1-Carboxyethyl)cyclo[D-Lac-L-Pro-L-Ile-N-methyl-L-Val-N-methyl-L-Ala-betaAla-]
| Internal ID | d295f2ef-7758-47b6-8488-1fdb89548195 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-(16-butan-2-yl-10,11,14-trimethyl-2,5,9,12,15,18-hexaoxo-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosan-3-yl)-2-methylpropanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C(=O)O)C)C)C(C)C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)C(=O)O)C)C)C(C)C)C |
| InChI | InChI=1S/C30H49N5O9/c1-9-17(4)23-28(40)34(8)24(16(2)3)29(41)33(7)19(6)25(37)31-13-12-22(36)44-21(15-18(5)30(42)43)27(39)35-14-10-11-20(35)26(38)32-23/h16-21,23-24H,9-15H2,1-8H3,(H,31,37)(H,32,38)(H,42,43) |
| InChI Key | WTVZRLMVNARECX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H49N5O9 |
| Molecular Weight | 623.70 g/mol |
| Exact Mass | 623.35302816 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| Compound NP-013746 |
| DTXSID00950177 |
| AKOS040738932 |
| NCGC00380598-01 |
| 3-[3-(Butan-2-yl)-1,10-dihydroxy-5,8,9-trimethyl-4,7,14,17-tetraoxo-6-(propan-2-yl)-3,4,5,6,7,8,9,12,13,14,16,17,19,20,21,21a-hexadecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl]-2-methylpropanoic acid |
| NCGC00380598-01_C30H49N5O9_3-(3-sec-Butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl)-2-methylpropanoic acid |
![2D Structure of 3-(1-Carboxyethyl)cyclo[D-Lac-L-Pro-L-Ile-N-methyl-L-Val-N-methyl-L-Ala-betaAla-]](https://plantaedb.com/storage/docs/compounds/2023/11/3-1-carboxyethylcyclod-lac-l-pro-l-ile-n-methyl-l-val-n-methyl-l-ala-betaala-.jpg "2D Structure of 3-(1-Carboxyethyl)cyclo[D-Lac-L-Pro-L-Ile-N-methyl-L-Val-N-methyl-L-Ala-betaAla-]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5601 | 56.01% |
| Caco-2 | - | 0.8080 | 80.80% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5974 | 59.74% |
| OATP2B1 inhibitior | - | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.8209 | 82.09% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.6902 | 69.02% |
| P-glycoprotein substrate | + | 0.7471 | 74.71% |
| CYP3A4 substrate | + | 0.6333 | 63.33% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.9249 | 92.49% |
| CYP2C9 inhibition | - | 0.8680 | 86.80% |
| CYP2C19 inhibition | - | 0.8688 | 86.88% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.9466 | 94.66% |
| CYP2C8 inhibition | - | 0.6163 | 61.63% |
| CYP inhibitory promiscuity | - | 0.9842 | 98.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5799 | 57.99% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.7972 | 79.72% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5982 | 59.82% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | - | 0.8935 | 89.35% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8351 | 83.51% |
| Acute Oral Toxicity (c) | III | 0.6264 | 62.64% |
| Estrogen receptor binding | + | 0.6941 | 69.41% |
| Androgen receptor binding | + | 0.6016 | 60.16% |
| Thyroid receptor binding | + | 0.5394 | 53.94% |
| Glucocorticoid receptor binding | + | 0.6600 | 66.00% |
| Aromatase binding | + | 0.6154 | 61.54% |
| PPAR gamma | + | 0.6430 | 64.30% |
| Honey bee toxicity | - | 0.8620 | 86.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.6697 | 66.97% |
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 | 99.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.74% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.89% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.81% | 96.31% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.62% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.81% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.77% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.28% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.74% | 93.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 88.44% | 92.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.41% | 94.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.32% | 82.38% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.16% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.69% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.03% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.76% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.31% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.17% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.02% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.87% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.05% | 85.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.93% | 99.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.07% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.06% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.87% | 90.24% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.07% | 96.61% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 81.02% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.70% | 94.45% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 80.14% | 94.00% |
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compound!
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| PubChem | 3084479 |
| LOTUS | LTS0082049 |
| wikiData | Q105312826 |