16-Butan-2-yl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
| Internal ID | 38ca34c7-5585-494b-835d-525e15682324 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 16-butan-2-yl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-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)NC(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)NC(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/C29H49N5O7/c1-9-18(6)24-27(38)31-23(17(4)5)29(40)33(8)19(7)25(36)30-13-12-22(35)41-21(15-16(2)3)28(39)34-14-10-11-20(34)26(37)32-24/h16-21,23-24H,9-15H2,1-8H3,(H,30,36)(H,31,38)(H,32,37) |
| InChI Key | LKJMCPAAJZITNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H49N5O7 |
| Molecular Weight | 579.70 g/mol |
| Exact Mass | 579.36319892 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| DTXSID80950175 |
| 16-butan-2-yl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| N-[N-[(2R)-1-Oxo-2-hydroxy-4-methylpentyl]-L-Pro-L-Ile-L-Val-N-methyl-L-Ala-]-beta-alanine lactone |
| Desmethyldestruxin-B |
| MEGxm0_000392 |
| AKOS040735155 |
| 3-(Butan-2-yl)-1,4,10-trihydroxy-8,9-dimethyl-16-(2-methylpropyl)-6-(propan-2-yl)-3,6,8,9,12,13,19,20,21,21a-decahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-7,14,17(16H)-trione |
![2D Structure of 16-Butan-2-yl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-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/2023/11/5bfd50a0-81dd-11ee-befe-232f592bef28.jpg "2D Structure of 16-Butan-2-yl-10,11-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-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 | - | 0.5739 | 57.39% |
| Caco-2 | - | 0.7843 | 78.43% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6810 | 68.10% |
| OATP2B1 inhibitior | - | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.8430 | 84.30% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6028 | 60.28% |
| P-glycoprotein inhibitior | + | 0.6741 | 67.41% |
| P-glycoprotein substrate | + | 0.7787 | 77.87% |
| CYP3A4 substrate | + | 0.6195 | 61.95% |
| CYP2C9 substrate | + | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.9153 | 91.53% |
| CYP2C9 inhibition | - | 0.8480 | 84.80% |
| CYP2C19 inhibition | - | 0.8527 | 85.27% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.9171 | 91.71% |
| CYP2C8 inhibition | - | 0.7369 | 73.69% |
| CYP inhibitory promiscuity | - | 0.9847 | 98.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5837 | 58.37% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | - | 0.7972 | 79.72% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6113 | 61.13% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.8894 | 88.94% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7189 | 71.89% |
| Acute Oral Toxicity (c) | III | 0.6221 | 62.21% |
| Estrogen receptor binding | + | 0.6892 | 68.92% |
| Androgen receptor binding | + | 0.6052 | 60.52% |
| Thyroid receptor binding | + | 0.5763 | 57.63% |
| Glucocorticoid receptor binding | + | 0.6083 | 60.83% |
| Aromatase binding | + | 0.6066 | 60.66% |
| PPAR gamma | + | 0.6333 | 63.33% |
| Honey bee toxicity | - | 0.8229 | 82.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5632 | 56.32% |
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 | 98.97% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.23% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.97% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.82% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.14% | 94.66% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 96.22% | 94.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.63% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.20% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.66% | 98.59% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.21% | 97.05% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 92.11% | 92.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.93% | 95.62% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.84% | 92.12% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.68% | 99.18% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.64% | 82.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.79% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.57% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.23% | 95.93% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.94% | 88.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.89% | 92.97% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.83% | 95.92% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.66% | 95.51% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 86.59% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.54% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.53% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.31% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.13% | 95.56% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 85.01% | 96.69% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.79% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.45% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.17% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.70% | 89.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.70% | 94.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.16% | 90.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.02% | 93.04% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.76% | 99.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.17% | 93.40% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.84% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.54% | 97.64% |
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 | 3084477 |
| LOTUS | LTS0154633 |
| wikiData | Q105153077 |