16-Butan-2-yl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
| Internal ID | 7fc518a7-0c26-4488-a7b1-7ac55bcb3265 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 16-butan-2-yl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| 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)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)C)C(C)C)C |
| InChI | InChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37) |
| InChI Key | XIYSEKITPHTMJT-UHFFFAOYSA-N |
| Popularity | 60 references in papers |
| Molecular Formula | C29H47N5O7 |
| Molecular Weight | 577.70 g/mol |
| Exact Mass | 577.34754886 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 6686-70-0 |
| NSC361126 |
| NSC-361126 |
| 16-butan-2-yl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| MEGxm0_000391 |
| CHEMBL1969309 |
| ACon0_000641 |
| ACon1_001603 |
| DTXSID60985485 |
| NCGC00180336-01 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of 16-Butan-2-yl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/destruxin-a.jpg "2D Structure of 16-Butan-2-yl-10,11,14-trimethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6950 | 69.50% |
| Caco-2 | - | 0.7831 | 78.31% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5908 | 59.08% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.8240 | 82.40% |
| OATP1B3 inhibitior | + | 0.9151 | 91.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7483 | 74.83% |
| P-glycoprotein inhibitior | + | 0.6932 | 69.32% |
| P-glycoprotein substrate | + | 0.7348 | 73.48% |
| CYP3A4 substrate | + | 0.6499 | 64.99% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8523 | 85.23% |
| CYP3A4 inhibition | - | 0.7980 | 79.80% |
| CYP2C9 inhibition | - | 0.8336 | 83.36% |
| CYP2C19 inhibition | - | 0.8199 | 81.99% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.9020 | 90.20% |
| CYP2C8 inhibition | - | 0.6295 | 62.95% |
| CYP inhibitory promiscuity | - | 0.9703 | 97.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5257 | 52.57% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9258 | 92.58% |
| Skin irritation | - | 0.7835 | 78.35% |
| Skin corrosion | - | 0.9078 | 90.78% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4880 | 48.80% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.8756 | 87.56% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5179 | 51.79% |
| Acute Oral Toxicity (c) | III | 0.6374 | 63.74% |
| Estrogen receptor binding | + | 0.7003 | 70.03% |
| Androgen receptor binding | + | 0.5651 | 56.51% |
| Thyroid receptor binding | + | 0.5504 | 55.04% |
| Glucocorticoid receptor binding | + | 0.6426 | 64.26% |
| Aromatase binding | + | 0.6232 | 62.32% |
| PPAR gamma | + | 0.6820 | 68.20% |
| Honey bee toxicity | - | 0.7771 | 77.71% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7459 | 74.59% |
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 | 98.93% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.49% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.00% | 96.31% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.69% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.56% | 90.08% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.33% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.21% | 94.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.24% | 92.97% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.54% | 92.12% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.29% | 95.51% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 92.10% | 94.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.60% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.96% | 82.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.89% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.65% | 95.89% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 90.25% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.05% | 98.59% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.72% | 98.03% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.71% | 99.18% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.47% | 95.92% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 87.92% | 92.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.78% | 93.40% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.76% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.38% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.12% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.36% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.92% | 91.03% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.87% | 95.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.71% | 90.24% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.57% | 97.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.54% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.11% | 88.56% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.73% | 94.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.45% | 98.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.19% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.03% | 96.47% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.62% | 95.34% |
| CHEMBL3691 | Q13822 | Autotaxin | 82.61% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.38% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.98% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.78% | 86.33% |
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 | 122810 |
| LOTUS | LTS0271297 |
| wikiData | Q105328800 |