(2S,3S)-N-[(2S)-1-[[(2S,5S,8S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]-2-(butanoylamino)-3-methylpentanamide
| Internal ID | 88b4895f-c6ea-44f9-9ae0-8b641e94d726 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S,3S)-N-[(2S)-1-[[(2S,5S,8S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]-2-(butanoylamino)-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H74N8O13S/c1-10-16-40(62)56-43(30(6)11-2)48(67)54-36(25-26-74(9)72)46(65)58-44-31(7)73-52(71)42(29(4)5)57-47(66)38(27-33-19-21-34(61)22-20-33)59(8)51(70)39(28-32-17-14-13-15-18-32)60-41(63)24-23-37(50(60)69)55-45(64)35(12-3)53-49(44)68/h12-15,17-22,29-31,36-39,41-44,61,63H,10-11,16,23-28H2,1-9H3,(H,53,68)(H,54,67)(H,55,64)(H,56,62)(H,57,66)(H,58,65)/b35-12+/t30-,31+,36-,37-,38-,39-,41+,42-,43-,44-,74?/m0/s1 |
| InChI Key | ZXPCHASEFBWLAG-FCJNRRSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H74N8O13S |
| Molecular Weight | 1051.30 g/mol |
| Exact Mass | 1050.50960562 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of (2S,3S)-N-[(2S)-1-[[(2S,5S,8S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]-2-(butanoylamino)-3-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/9677efa0-8584-11ee-b8e4-d737760a5d9b.jpg "2D Structure of (2S,3S)-N-[(2S)-1-[[(2S,5S,8S,11R,12S,15E,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]-2-(butanoylamino)-3-methylpentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7717 | 77.17% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4288 | 42.88% |
| OATP2B1 inhibitior | - | 0.7171 | 71.71% |
| OATP1B1 inhibitior | + | 0.7876 | 78.76% |
| OATP1B3 inhibitior | + | 0.9199 | 91.99% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9357 | 93.57% |
| P-glycoprotein inhibitior | + | 0.7457 | 74.57% |
| P-glycoprotein substrate | + | 0.8759 | 87.59% |
| CYP3A4 substrate | + | 0.7431 | 74.31% |
| CYP2C9 substrate | + | 0.5822 | 58.22% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.5540 | 55.40% |
| CYP2C9 inhibition | - | 0.7711 | 77.11% |
| CYP2C19 inhibition | - | 0.7588 | 75.88% |
| CYP2D6 inhibition | - | 0.8626 | 86.26% |
| CYP1A2 inhibition | - | 0.7834 | 78.34% |
| CYP2C8 inhibition | + | 0.7906 | 79.06% |
| CYP inhibitory promiscuity | - | 0.9631 | 96.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.5840 | 58.40% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9006 | 90.06% |
| Skin irritation | - | 0.7639 | 76.39% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3717 | 37.17% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8427 | 84.27% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5745 | 57.45% |
| Acute Oral Toxicity (c) | III | 0.6202 | 62.02% |
| Estrogen receptor binding | + | 0.8314 | 83.14% |
| Androgen receptor binding | + | 0.7185 | 71.85% |
| Thyroid receptor binding | + | 0.5953 | 59.53% |
| Glucocorticoid receptor binding | + | 0.6455 | 64.55% |
| Aromatase binding | + | 0.6276 | 62.76% |
| PPAR gamma | + | 0.8011 | 80.11% |
| Honey bee toxicity | - | 0.6670 | 66.70% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9793 | 97.93% |
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% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.29% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.77% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.24% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.53% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.18% | 93.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.83% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.71% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.83% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.37% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.16% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.70% | 97.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.29% | 96.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.33% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.74% | 94.66% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.84% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.44% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.26% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.62% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.88% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.87% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.75% | 92.12% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.86% | 93.04% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.66% | 91.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.39% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.30% | 98.59% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.15% | 100.00% |
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 | 56841656 |
| LOTUS | LTS0075814 |
| wikiData | Q105385674 |