(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-oxopyrrolidine-2-carboxamide
| Internal ID | 61fa1240-fcc6-48c3-9a63-c07120597358 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-oxopyrrolidine-2-carboxamide |
| SMILES (Canonical) | CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=C(C=C3)OC)C)C(C)O)O)CC(C)C)NC(=O)C4CCC(=O)N4)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)OC)C)[C@H](C)O)O)CC(C)C)NC(=O)[C@@H]4CCC(=O)N4)C |
| InChI | InChI=1S/C41H61N7O12/c1-9-21(4)32-41(58)60-23(6)33(46-35(52)26-14-16-30(50)42-26)38(55)44-28(18-20(2)3)36(53)43-27-15-17-31(51)48(39(27)56)34(22(5)49)40(57)47(7)29(37(54)45-32)19-24-10-12-25(59-8)13-11-24/h10-13,20-23,26-29,31-34,49,51H,9,14-19H2,1-8H3,(H,42,50)(H,43,53)(H,44,55)(H,45,54)(H,46,52)/t21-,22-,23+,26-,27-,28-,29-,31+,32-,33-,34-/m0/s1 |
| InChI Key | NEBZXFVQFIUEIH-YRSYDUNSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H61N7O12 |
| Molecular Weight | 844.00 g/mol |
| Exact Mass | 843.43782041 g/mol |
| Topological Polar Surface Area (TPSA) | 262.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-oxopyrrolidine-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/07624cd0-86bd-11ee-b4ec-d9701f5074a3.jpg "2D Structure of (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-5-oxopyrrolidine-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6282 | 62.82% |
| Caco-2 | - | 0.8598 | 85.98% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.3724 | 37.24% |
| OATP2B1 inhibitior | - | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8187 | 81.87% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8890 | 88.90% |
| BSEP inhibitior | + | 0.6209 | 62.09% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8574 | 85.74% |
| CYP3A4 substrate | + | 0.7289 | 72.89% |
| CYP2C9 substrate | - | 0.6170 | 61.70% |
| CYP2D6 substrate | - | 0.8222 | 82.22% |
| CYP3A4 inhibition | - | 0.7424 | 74.24% |
| CYP2C9 inhibition | - | 0.8732 | 87.32% |
| CYP2C19 inhibition | - | 0.8406 | 84.06% |
| CYP2D6 inhibition | - | 0.8069 | 80.69% |
| CYP1A2 inhibition | - | 0.9220 | 92.20% |
| CYP2C8 inhibition | + | 0.7133 | 71.33% |
| CYP inhibitory promiscuity | - | 0.8949 | 89.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6102 | 61.02% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9118 | 91.18% |
| Skin irritation | - | 0.7941 | 79.41% |
| Skin corrosion | - | 0.9269 | 92.69% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4811 | 48.11% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5788 | 57.88% |
| skin sensitisation | - | 0.8886 | 88.86% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9106 | 91.06% |
| Acute Oral Toxicity (c) | III | 0.6653 | 66.53% |
| Estrogen receptor binding | + | 0.8377 | 83.77% |
| Androgen receptor binding | + | 0.6620 | 66.20% |
| Thyroid receptor binding | + | 0.5816 | 58.16% |
| Glucocorticoid receptor binding | + | 0.6490 | 64.90% |
| Aromatase binding | + | 0.6174 | 61.74% |
| PPAR gamma | + | 0.7746 | 77.46% |
| Honey bee toxicity | - | 0.7171 | 71.71% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8348 | 83.48% |
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 | 99.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.49% | 83.82% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.02% | 93.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.87% | 90.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.46% | 96.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.09% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.83% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.66% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.24% | 97.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.13% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.39% | 95.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.29% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.75% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.42% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.14% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.70% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.46% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.36% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.55% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.47% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 87.62% | 92.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.28% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.95% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.82% | 96.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.25% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.92% | 93.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.58% | 89.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.44% | 97.25% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.35% | 92.12% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.72% | 94.33% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.70% | 98.57% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.67% | 97.47% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 82.48% | 97.29% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.05% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.30% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.01% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.52% | 94.00% |
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 | 162875677 |
| LOTUS | LTS0099578 |
| wikiData | Q105177814 |