3-Butan-2-yl-7,12,12,16-tetramethyl-19-(2-methylpropyl)-13-pent-4-enyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
| Internal ID | 58985249-d95b-4fff-9ea6-f9461f343014 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-butan-2-yl-7,12,12,16-tetramethyl-19-(2-methylpropyl)-13-pent-4-enyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone |
| SMILES (Canonical) | CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)C)C)C(C)C)(C)C)CCCC=C)C)CC(C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)C)C)C(C)C)(C)C)CCCC=C)C)CC(C)C |
| InChI | InChI=1S/C41H69N5O9/c1-14-16-17-20-30-41(11,12)40(53)44-31(24(5)6)36(49)45(13)32(25(7)8)39(52)55-33(26(9)15-2)37(50)46-21-18-19-29(46)35(48)43-28(22-23(3)4)34(47)42-27(10)38(51)54-30/h14,23-33H,1,15-22H2,2-13H3,(H,42,47)(H,43,48)(H,44,53) |
| InChI Key | HZXADFFZXXFRJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H69N5O9 |
| Molecular Weight | 776.00 g/mol |
| Exact Mass | 775.50952880 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-Butan-2-yl-7,12,12,16-tetramethyl-19-(2-methylpropyl)-13-pent-4-enyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone](https://plantaedb.com/storage/docs/compounds/2023/11/0dc9fde0-8044-11ee-9615-0b7fe356c9cc.jpg "2D Structure of 3-Butan-2-yl-7,12,12,16-tetramethyl-19-(2-methylpropyl)-13-pent-4-enyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5754 | 57.54% |
| Caco-2 | - | 0.8459 | 84.59% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5817 | 58.17% |
| OATP2B1 inhibitior | - | 0.5776 | 57.76% |
| OATP1B1 inhibitior | + | 0.7994 | 79.94% |
| OATP1B3 inhibitior | + | 0.9102 | 91.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7709 | 77.09% |
| P-glycoprotein inhibitior | + | 0.7742 | 77.42% |
| P-glycoprotein substrate | + | 0.8476 | 84.76% |
| CYP3A4 substrate | + | 0.7091 | 70.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8579 | 85.79% |
| CYP3A4 inhibition | - | 0.6127 | 61.27% |
| CYP2C9 inhibition | - | 0.8578 | 85.78% |
| CYP2C19 inhibition | - | 0.8465 | 84.65% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.8528 | 85.28% |
| CYP2C8 inhibition | + | 0.6266 | 62.66% |
| CYP inhibitory promiscuity | - | 0.9822 | 98.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5204 | 52.04% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.7642 | 76.42% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5365 | 53.65% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8529 | 85.29% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6132 | 61.32% |
| Acute Oral Toxicity (c) | III | 0.6606 | 66.06% |
| Estrogen receptor binding | + | 0.8041 | 80.41% |
| Androgen receptor binding | + | 0.6520 | 65.20% |
| Thyroid receptor binding | + | 0.5399 | 53.99% |
| Glucocorticoid receptor binding | + | 0.7125 | 71.25% |
| Aromatase binding | + | 0.6807 | 68.07% |
| PPAR gamma | + | 0.7635 | 76.35% |
| Honey bee toxicity | - | 0.7137 | 71.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8837 | 88.37% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.90% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.77% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.63% | 96.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.50% | 97.25% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 98.38% | 95.92% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 98.00% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.49% | 82.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.46% | 94.66% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 95.76% | 95.62% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.72% | 96.61% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 95.72% | 92.12% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.48% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.37% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 91.99% | 94.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.59% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.00% | 98.57% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.53% | 99.18% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.22% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.37% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.27% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.62% | 91.24% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 87.59% | 92.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.52% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.43% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.29% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.25% | 88.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.54% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.65% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.22% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.17% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.61% | 98.33% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.43% | 96.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.97% | 93.03% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.81% | 94.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.76% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.83% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.19% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.66% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.40% | 89.34% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.32% | 91.03% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.14% | 94.80% |
| CHEMBL3691 | Q13822 | Autotaxin | 80.85% | 96.39% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 80.45% | 96.69% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.38% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.06% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815827 |
| LOTUS | LTS0119723 |
| wikiData | Q104168551 |