benzylcarbonyl-DL-xiIle-DL-xiThr(1)-DL-Phe-DL-Pro-DL-Val-DL-Val-DL-Val-(1)
| Internal ID | 3034cd9f-9dbe-4065-8905-4b2df11a29a8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[3-benzyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-3-methyl-2-[(2-phenylacetyl)amino]pentanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)CC3=CC=CC=C3)C(C)C)C(C)C)C(C)C)C)NC(=O)CC4=CC=CC=C4 |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)CC3=CC=CC=C3)C(C)C)C(C)C)C(C)C)C)NC(=O)CC4=CC=CC=C4 |
| InChI | InChI=1S/C47H67N7O9/c1-10-29(8)39(49-35(55)25-32-20-15-12-16-21-32)44(59)53-40-30(9)63-47(62)38(28(6)7)52-43(58)37(27(4)5)51-42(57)36(26(2)3)50-41(56)34-22-17-23-54(34)46(61)33(48-45(40)60)24-31-18-13-11-14-19-31/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59) |
| InChI Key | WUAZBFIPYKXGNS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H67N7O9 |
| Molecular Weight | 874.10 g/mol |
| Exact Mass | 873.50002674 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7766 | 77.66% |
| Caco-2 | - | 0.8655 | 86.55% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4325 | 43.25% |
| OATP2B1 inhibitior | - | 0.5612 | 56.12% |
| OATP1B1 inhibitior | + | 0.8400 | 84.00% |
| OATP1B3 inhibitior | + | 0.9183 | 91.83% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9080 | 90.80% |
| P-glycoprotein inhibitior | + | 0.7695 | 76.95% |
| P-glycoprotein substrate | + | 0.8362 | 83.62% |
| CYP3A4 substrate | + | 0.6782 | 67.82% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.6226 | 62.26% |
| CYP2C9 inhibition | - | 0.8774 | 87.74% |
| CYP2C19 inhibition | - | 0.7930 | 79.30% |
| CYP2D6 inhibition | - | 0.8810 | 88.10% |
| CYP1A2 inhibition | - | 0.9591 | 95.91% |
| CYP2C8 inhibition | + | 0.5257 | 52.57% |
| CYP inhibitory promiscuity | - | 0.8931 | 89.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6177 | 61.77% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9131 | 91.31% |
| Skin irritation | - | 0.8090 | 80.90% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7518 | 75.18% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7392 | 73.92% |
| skin sensitisation | - | 0.9007 | 90.07% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5616 | 56.16% |
| Acute Oral Toxicity (c) | III | 0.6609 | 66.09% |
| Estrogen receptor binding | + | 0.8014 | 80.14% |
| Androgen receptor binding | + | 0.6466 | 64.66% |
| Thyroid receptor binding | + | 0.5886 | 58.86% |
| Glucocorticoid receptor binding | + | 0.6728 | 67.28% |
| Aromatase binding | + | 0.5840 | 58.40% |
| PPAR gamma | + | 0.7792 | 77.92% |
| Honey bee toxicity | - | 0.8291 | 82.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 | 99.86% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.42% | 96.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.40% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.59% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.56% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.98% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.97% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.46% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.14% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.02% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.60% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.36% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.98% | 99.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.20% | 92.97% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.92% | 94.66% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.27% | 95.83% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.77% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.35% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.61% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78136537 |
| LOTUS | LTS0070109 |
| wikiData | Q104200640 |