3-Butan-2-yl-7,12,17-trimethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
| Internal ID | fe04e2fa-186d-4f5f-b518-a884294f82a3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-butan-2-yl-7,12,17-trimethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
| SMILES (Canonical) | CCC(C)C1C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)C)C)C(C)C)C)CCCC=C)C(C)C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)C)C)C(C)C)C)CCCC=C)C(C)C)C |
| InChI | InChI=1S/C37H62N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h13,21-31H,1,14-20H2,2-12H3,(H,38,42) |
| InChI Key | DUFQJKUNMNJPAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H62N4O8 |
| Molecular Weight | 690.90 g/mol |
| Exact Mass | 690.45676495 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-Butan-2-yl-7,12,17-trimethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/741bb7b0-8212-11ee-912b-0f7f90eae102.jpg "2D Structure of 3-Butan-2-yl-7,12,17-trimethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6318 | 63.18% |
| Caco-2 | - | 0.7960 | 79.60% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4098 | 40.98% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8301 | 83.01% |
| OATP1B3 inhibitior | + | 0.9091 | 90.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8877 | 88.77% |
| P-glycoprotein inhibitior | + | 0.7653 | 76.53% |
| P-glycoprotein substrate | + | 0.7687 | 76.87% |
| CYP3A4 substrate | + | 0.6620 | 66.20% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.8759 | 87.59% |
| CYP2C9 inhibition | - | 0.8705 | 87.05% |
| CYP2C19 inhibition | - | 0.8370 | 83.70% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.8425 | 84.25% |
| CYP2C8 inhibition | - | 0.5949 | 59.49% |
| CYP inhibitory promiscuity | - | 0.9797 | 97.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5537 | 55.37% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.7779 | 77.79% |
| Skin corrosion | - | 0.8984 | 89.84% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5805 | 58.05% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8696 | 86.96% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5507 | 55.07% |
| Acute Oral Toxicity (c) | III | 0.7245 | 72.45% |
| Estrogen receptor binding | + | 0.7476 | 74.76% |
| Androgen receptor binding | + | 0.6560 | 65.60% |
| Thyroid receptor binding | - | 0.5136 | 51.36% |
| Glucocorticoid receptor binding | + | 0.6762 | 67.62% |
| Aromatase binding | + | 0.6418 | 64.18% |
| PPAR gamma | + | 0.7126 | 71.26% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8639 | 86.39% |
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 | 98.30% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.03% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.76% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.45% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.81% | 94.66% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 96.21% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.95% | 94.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 94.22% | 99.18% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.61% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.94% | 82.38% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.58% | 92.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.49% | 90.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.65% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.78% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.21% | 96.47% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.88% | 98.57% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.92% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.45% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.08% | 94.50% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 85.90% | 97.50% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.48% | 95.62% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.31% | 91.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.93% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.91% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.77% | 95.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.74% | 88.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.84% | 94.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.82% | 98.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.18% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.78% | 93.56% |
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 | 75995942 |
| LOTUS | LTS0166669 |
| wikiData | Q103818714 |