(3R,10R,13S,16S,19S)-16-[(2S)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14-trimethyl-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 | d17aa807-ece2-4a9a-9c75-9c505eec1e91 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,10R,13S,16S,19S)-16-[(2S)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14-trimethyl-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H49N5O9/c1-8-17(4)23-28(41)33(7)24(16(2)3)29(42)32(6)18(5)25(38)30-12-11-22(37)43-21(14-19(36)15-35)27(40)34-13-9-10-20(34)26(39)31-23/h16-21,23-24,35-36H,8-15H2,1-7H3,(H,30,38)(H,31,39)/t17-,18+,19-,20-,21+,23-,24-/m0/s1 |
| InChI Key | DJYDCIUMNXZSBH-NSMFAMFOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H49N5O9 |
| Molecular Weight | 611.70 g/mol |
| Exact Mass | 611.35302816 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3R,10R,13S,16S,19S)-16-[(2S)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14-trimethyl-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/2023/11/41faeba0-853d-11ee-8220-a101e02469bc.jpg "2D Structure of (3R,10R,13S,16S,19S)-16-[(2S)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14-trimethyl-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 | - | 0.5771 | 57.71% |
| Caco-2 | - | 0.8234 | 82.34% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5803 | 58.03% |
| OATP2B1 inhibitior | - | 0.5712 | 57.12% |
| OATP1B1 inhibitior | + | 0.8446 | 84.46% |
| OATP1B3 inhibitior | + | 0.9118 | 91.18% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5851 | 58.51% |
| P-glycoprotein inhibitior | + | 0.6168 | 61.68% |
| P-glycoprotein substrate | + | 0.7897 | 78.97% |
| CYP3A4 substrate | + | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8437 | 84.37% |
| CYP3A4 inhibition | - | 0.8797 | 87.97% |
| CYP2C9 inhibition | - | 0.9087 | 90.87% |
| CYP2C19 inhibition | - | 0.9307 | 93.07% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.9457 | 94.57% |
| CYP2C8 inhibition | - | 0.6490 | 64.90% |
| CYP inhibitory promiscuity | - | 0.9941 | 99.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5459 | 54.59% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9272 | 92.72% |
| Skin irritation | - | 0.7884 | 78.84% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6678 | 66.78% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | - | 0.8917 | 89.17% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8189 | 81.89% |
| Acute Oral Toxicity (c) | III | 0.6219 | 62.19% |
| Estrogen receptor binding | + | 0.7211 | 72.11% |
| Androgen receptor binding | + | 0.5806 | 58.06% |
| Thyroid receptor binding | + | 0.5521 | 55.21% |
| Glucocorticoid receptor binding | + | 0.6201 | 62.01% |
| Aromatase binding | + | 0.6312 | 63.12% |
| PPAR gamma | + | 0.5948 | 59.48% |
| Honey bee toxicity | - | 0.8307 | 83.07% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.6820 | 68.20% |
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 | 99.25% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.72% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.69% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.50% | 94.66% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.48% | 96.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.39% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.58% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.57% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.02% | 97.05% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.35% | 94.50% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 88.39% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.91% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.79% | 94.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.44% | 92.97% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 87.29% | 92.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.19% | 98.59% |
| CHEMBL228 | P31645 | Serotonin transporter | 86.22% | 95.51% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.68% | 96.61% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.40% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.38% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.23% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.71% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.11% | 95.62% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.95% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.64% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.21% | 96.47% |
| CHEMBL3691 | Q13822 | Autotaxin | 83.19% | 96.39% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.90% | 88.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.65% | 97.47% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.80% | 99.18% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.73% | 95.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.48% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.31% | 98.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.27% | 91.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.09% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.01% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.00% | 95.50% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 80.92% | 94.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.69% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.64% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.55% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.49% | 92.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.46% | 99.23% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.46% | 98.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.36% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.13% | 97.79% |
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 | 163187858 |
| LOTUS | LTS0184278 |
| wikiData | Q104982906 |