cyclo[DL-N(Me)Asp-DL-N(Me)xiIle-DL-N(Me)xiIle-Gly-DL-N(Me)Val-DL-Tyr(Me)-DL-OVal-DL-Pip-DL-Val-DL-Val]
| Internal ID | 9d1ea9ef-f9c8-4b80-8143-8518520f0140 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-10,16,19,22-tetramethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,24,27-tetra(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C(C)C)CC3=CC=C(C=C3)OC)C(C)C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C(C)C)CC3=CC=C(C=C3)OC)C(C)C)C |
| InChI | InChI=1S/C58H93N9O14/c1-18-35(11)47-52(73)59-30-42(68)64(14)46(33(7)8)53(74)60-39(28-37-23-25-38(80-17)26-24-37)58(79)81-49(34(9)10)57(78)67-27-21-20-22-40(67)50(71)61-44(31(3)4)51(72)62-45(32(5)6)55(76)63(13)41(29-43(69)70)54(75)66(16)48(36(12)19-2)56(77)65(47)15/h23-26,31-36,39-41,44-49H,18-22,27-30H2,1-17H3,(H,59,73)(H,60,74)(H,61,71)(H,62,72)(H,69,70) |
| InChI Key | KPXBYWFZMMXFTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H93N9O14 |
| Molecular Weight | 1140.40 g/mol |
| Exact Mass | 1139.68419867 g/mol |
| Topological Polar Surface Area (TPSA) | 291.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-N(Me)Asp-DL-N(Me)xiIle-DL-N(Me)xiIle-Gly-DL-N(Me)Val-DL-Tyr(Me)-DL-OVal-DL-Pip-DL-Val-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/2babf4a0-80ae-11ee-91f0-e3a4a79e2456.jpg "2D Structure of cyclo[DL-N(Me)Asp-DL-N(Me)xiIle-DL-N(Me)xiIle-Gly-DL-N(Me)Val-DL-Tyr(Me)-DL-OVal-DL-Pip-DL-Val-DL-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7086 | 70.86% |
| Caco-2 | - | 0.8613 | 86.13% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.5393 | 53.93% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8051 | 80.51% |
| OATP1B3 inhibitior | + | 0.9149 | 91.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8771 | 87.71% |
| P-glycoprotein inhibitior | + | 0.7475 | 74.75% |
| P-glycoprotein substrate | + | 0.8787 | 87.87% |
| CYP3A4 substrate | + | 0.7313 | 73.13% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8208 | 82.08% |
| CYP3A4 inhibition | - | 0.7323 | 73.23% |
| CYP2C9 inhibition | - | 0.7754 | 77.54% |
| CYP2C19 inhibition | - | 0.7841 | 78.41% |
| CYP2D6 inhibition | - | 0.8420 | 84.20% |
| CYP1A2 inhibition | - | 0.9592 | 95.92% |
| CYP2C8 inhibition | + | 0.7132 | 71.32% |
| CYP inhibitory promiscuity | - | 0.9794 | 97.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6402 | 64.02% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9001 | 90.01% |
| Skin irritation | - | 0.7817 | 78.17% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3801 | 38.01% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5104 | 51.04% |
| skin sensitisation | - | 0.8956 | 89.56% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9152 | 91.52% |
| Acute Oral Toxicity (c) | III | 0.6596 | 65.96% |
| Estrogen receptor binding | + | 0.8059 | 80.59% |
| Androgen receptor binding | + | 0.7345 | 73.45% |
| Thyroid receptor binding | + | 0.6015 | 60.15% |
| Glucocorticoid receptor binding | + | 0.6828 | 68.28% |
| Aromatase binding | + | 0.6471 | 64.71% |
| PPAR gamma | + | 0.8024 | 80.24% |
| Honey bee toxicity | - | 0.7550 | 75.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8108 | 81.08% |
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 | 99.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.10% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.05% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.76% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.39% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.78% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.11% | 96.61% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.08% | 82.38% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.27% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.12% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.85% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.43% | 94.66% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.86% | 96.31% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.32% | 97.05% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.30% | 90.24% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.13% | 97.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.34% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.12% | 97.14% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 86.35% | 96.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.68% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.19% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.73% | 86.33% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 82.31% | 92.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.07% | 94.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.97% | 99.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
| CHEMBL1801 | P00747 | Plasminogen | 81.52% | 92.44% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.39% | 95.93% |
| CHEMBL209 | P07477 | Trypsin I | 81.12% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.07% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.02% | 98.75% |
| CHEMBL4071 | P08311 | Cathepsin G | 80.42% | 94.64% |
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 | 78191978 |
| LOTUS | LTS0271309 |
| wikiData | Q104170505 |