N-[5-benzyl-8-butan-2-yl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
| Internal ID | d4c66a5a-f9b1-4767-b302-87de49c2f7a9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[5-benzyl-8-butan-2-yl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H74N8O13/c1-9-29(6)42-51(71)72-30(7)43(57-44(64)34(19-21-40(52)62)53-47(67)39(61)26-32-15-17-33(60)18-16-32)48(68)55-36(23-27(2)3)45(65)54-35-20-22-41(63)59(49(35)69)38(24-28(4)5)50(70)58(8)37(46(66)56-42)25-31-13-11-10-12-14-31/h10-18,27-30,34-39,41-43,60-61,63H,9,19-26H2,1-8H3,(H2,52,62)(H,53,67)(H,54,65)(H,55,68)(H,56,66)(H,57,64) |
| InChI Key | LWLFZSOQVBERAE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H74N8O13 |
| Molecular Weight | 1007.20 g/mol |
| Exact Mass | 1006.53753444 g/mol |
| Topological Polar Surface Area (TPSA) | 316.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of N-[5-benzyl-8-butan-2-yl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/59fcbe60-85ce-11ee-b124-c52cdc286f3b.jpg "2D Structure of N-[5-benzyl-8-butan-2-yl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7036 | 70.36% |
| Caco-2 | - | 0.8700 | 87.00% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.3336 | 33.36% |
| OATP2B1 inhibitior | - | 0.7196 | 71.96% |
| OATP1B1 inhibitior | + | 0.8169 | 81.69% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8890 | 88.90% |
| BSEP inhibitior | + | 0.8356 | 83.56% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8895 | 88.95% |
| CYP3A4 substrate | + | 0.7358 | 73.58% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| CYP3A4 inhibition | - | 0.6893 | 68.93% |
| CYP2C9 inhibition | - | 0.8806 | 88.06% |
| CYP2C19 inhibition | - | 0.8475 | 84.75% |
| CYP2D6 inhibition | - | 0.8828 | 88.28% |
| CYP1A2 inhibition | - | 0.9137 | 91.37% |
| CYP2C8 inhibition | + | 0.7368 | 73.68% |
| CYP inhibitory promiscuity | - | 0.9751 | 97.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6051 | 60.51% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9022 | 90.22% |
| Skin irritation | - | 0.7859 | 78.59% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4170 | 41.70% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8853 | 88.53% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6989 | 69.89% |
| Acute Oral Toxicity (c) | III | 0.6517 | 65.17% |
| Estrogen receptor binding | + | 0.8075 | 80.75% |
| Androgen receptor binding | + | 0.7280 | 72.80% |
| Thyroid receptor binding | + | 0.6138 | 61.38% |
| Glucocorticoid receptor binding | + | 0.6448 | 64.48% |
| Aromatase binding | + | 0.6257 | 62.57% |
| PPAR gamma | + | 0.8144 | 81.44% |
| Honey bee toxicity | - | 0.6841 | 68.41% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8582 | 85.82% |
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 | 99.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.47% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.00% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.37% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.73% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.48% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.41% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.41% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.97% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.91% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.83% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.79% | 93.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.60% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.47% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.17% | 90.08% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.21% | 98.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.76% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.36% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.94% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.88% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.96% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.54% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.06% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.03% | 95.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.80% | 98.57% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.56% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.98% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.97% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.17% | 89.50% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.99% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.90% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.56% | 82.38% |
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| PubChem | 75274913 |
| LOTUS | LTS0252175 |
| wikiData | Q104171393 |