(2S)-N-[(2S)-1-[[(3R,6S,8S,12S,13S,16S,17S,23S)-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-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide
| Internal ID | 1755a3fd-2a2a-4f7e-b875-7e59f3cebd1f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[(2S)-1-[[(3R,6S,8S,12S,13S,16S,17S,23S)-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-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide |
| SMILES (Canonical) | CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O |
| SMILES (Isomeric) | CCC(C)[C@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(C(C(=O)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O |
| InChI | InChI=1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33?,34-,35?,36-,39+,40-,41-,42-,43?,44-,46-,47-,49-/m0/s1 |
| InChI Key | KYHUYMLIVQFXRI-YZTMUXMVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H89N7O15 |
| Molecular Weight | 1112.40 g/mol |
| Exact Mass | 1111.64166516 g/mol |
| Topological Polar Surface Area (TPSA) | 288.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(2S)-1-[[(3R,6S,8S,12S,13S,16S,17S,23S)-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-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/18ba21f0-7fde-11ee-a629-ad599d91acb1.jpg "2D Structure of (2S)-N-[(2S)-1-[[(3R,6S,8S,12S,13S,16S,17S,23S)-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-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4795 | 47.95% |
| Caco-2 | - | 0.8618 | 86.18% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4078 | 40.78% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.7966 | 79.66% |
| OATP1B3 inhibitior | + | 0.9021 | 90.21% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9095 | 90.95% |
| P-glycoprotein inhibitior | + | 0.7487 | 74.87% |
| P-glycoprotein substrate | + | 0.8836 | 88.36% |
| CYP3A4 substrate | + | 0.7519 | 75.19% |
| CYP2C9 substrate | - | 0.7805 | 78.05% |
| CYP2D6 substrate | - | 0.7917 | 79.17% |
| CYP3A4 inhibition | - | 0.7351 | 73.51% |
| CYP2C9 inhibition | - | 0.8868 | 88.68% |
| CYP2C19 inhibition | - | 0.8931 | 89.31% |
| CYP2D6 inhibition | - | 0.8675 | 86.75% |
| CYP1A2 inhibition | - | 0.9633 | 96.33% |
| CYP2C8 inhibition | + | 0.7806 | 78.06% |
| CYP inhibitory promiscuity | - | 0.9601 | 96.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6177 | 61.77% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.7824 | 78.24% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7299 | 72.99% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8927 | 89.27% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9400 | 94.00% |
| Acute Oral Toxicity (c) | III | 0.6636 | 66.36% |
| Estrogen receptor binding | + | 0.8119 | 81.19% |
| Androgen receptor binding | + | 0.7765 | 77.65% |
| Thyroid receptor binding | + | 0.6473 | 64.73% |
| Glucocorticoid receptor binding | + | 0.7348 | 73.48% |
| Aromatase binding | + | 0.6463 | 64.63% |
| PPAR gamma | + | 0.8314 | 83.14% |
| Honey bee toxicity | - | 0.6397 | 63.97% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9224 | 92.24% |
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 | 99.90% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.87% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.64% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.69% | 85.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.95% | 96.31% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 96.94% | 94.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.32% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.54% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.51% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.34% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.32% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.97% | 95.89% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.57% | 92.12% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.45% | 82.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.97% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.75% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.15% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.21% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.09% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.99% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.97% | 91.19% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 89.88% | 97.29% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.82% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.77% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.42% | 97.64% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 88.96% | 97.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.88% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.87% | 95.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.59% | 97.05% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 87.00% | 96.76% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.87% | 92.88% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 85.68% | 94.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 85.51% | 98.44% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.48% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.25% | 94.00% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 85.09% | 95.39% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.90% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.77% | 98.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.75% | 95.71% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.47% | 97.86% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.43% | 99.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.92% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.80% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.70% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.09% | 96.00% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 82.90% | 96.69% |
| CHEMBL3691 | Q13822 | Autotaxin | 82.84% | 96.39% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.42% | 98.59% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.92% | 97.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.61% | 96.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.36% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.84% | 96.90% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.58% | 96.38% |
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 | 101598330 |
| LOTUS | LTS0033360 |
| wikiData | Q104397508 |