N-[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propyl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacos-16-yl]-2-(2-hydroxypropanoyl-methyl-amino)-4-methyl-pentanamide
| Internal ID | 5270ef96-d8bc-49fe-8523-d4c382fbf666 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propyl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-2-[2-hydroxypropanoyl(methyl)amino]-4-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H82N6O14/c1-14-17-41-45(62)31(8)46(63)53-36(24-28(3)4)50(67)58-23-16-18-37(58)51(68)57(12)39(26-34-19-21-35(70-13)22-20-34)52(69)71-33(10)44(48(65)54-43(30(7)15-2)40(60)27-42(61)72-41)55-47(64)38(25-29(5)6)56(11)49(66)32(9)59/h19-22,28-33,36-41,43-44,59-60H,14-18,23-27H2,1-13H3,(H,53,63)(H,54,65)(H,55,64) |
| InChI Key | DLUUHFDUSRYNBE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H82N6O14 |
| Molecular Weight | 1015.20 g/mol |
| Exact Mass | 1014.58890131 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of N-[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propyl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacos-16-yl]-2-(2-hydroxypropanoyl-methyl-amino)-4-methyl-pentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/18624540-8137-11ee-bcb9-b72143a3f6f5.jpg "2D Structure of N-[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propyl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacos-16-yl]-2-(2-hydroxypropanoyl-methyl-amino)-4-methyl-pentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4778 | 47.78% |
| Caco-2 | - | 0.8602 | 86.02% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4235 | 42.35% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.7950 | 79.50% |
| OATP1B3 inhibitior | + | 0.8934 | 89.34% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8933 | 89.33% |
| P-glycoprotein inhibitior | + | 0.7549 | 75.49% |
| P-glycoprotein substrate | + | 0.8968 | 89.68% |
| CYP3A4 substrate | + | 0.7457 | 74.57% |
| CYP2C9 substrate | - | 0.7805 | 78.05% |
| CYP2D6 substrate | - | 0.7917 | 79.17% |
| CYP3A4 inhibition | - | 0.7423 | 74.23% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.9046 | 90.46% |
| CYP2D6 inhibition | - | 0.8673 | 86.73% |
| CYP1A2 inhibition | - | 0.9548 | 95.48% |
| CYP2C8 inhibition | + | 0.7645 | 76.45% |
| CYP inhibitory promiscuity | - | 0.9586 | 95.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6389 | 63.89% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9038 | 90.38% |
| Skin irritation | - | 0.7865 | 78.65% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6990 | 69.90% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8897 | 88.97% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9397 | 93.97% |
| Acute Oral Toxicity (c) | III | 0.6728 | 67.28% |
| Estrogen receptor binding | + | 0.8303 | 83.03% |
| Androgen receptor binding | + | 0.7623 | 76.23% |
| Thyroid receptor binding | + | 0.6291 | 62.91% |
| Glucocorticoid receptor binding | + | 0.7267 | 72.67% |
| Aromatase binding | + | 0.6108 | 61.08% |
| PPAR gamma | + | 0.8144 | 81.44% |
| Honey bee toxicity | - | 0.6893 | 68.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9399 | 93.99% |
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 | 99.96% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.68% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.59% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.88% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.50% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.39% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.52% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.29% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.16% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.96% | 93.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 93.63% | 94.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.37% | 82.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.98% | 99.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.72% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.11% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.19% | 90.00% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 89.54% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.87% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.84% | 98.59% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.68% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.14% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.75% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.67% | 96.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.46% | 95.93% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 87.27% | 97.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.31% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.17% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.92% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.91% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.86% | 90.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.66% | 91.03% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.62% | 96.76% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.52% | 90.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.37% | 95.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.20% | 97.05% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.05% | 95.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.38% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.34% | 96.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.24% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.98% | 94.00% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 82.77% | 95.39% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.38% | 94.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.13% | 97.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.95% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.72% | 89.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.25% | 96.33% |
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 | 154940 |
| LOTUS | LTS0242878 |
| wikiData | Q105104071 |