N-[5-benzyl-8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[3-hydroxy-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide
| Internal ID | 7a297d58-89ad-4a73-ab70-90a7612845ff |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[5-benzyl-8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[3-hydroxy-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide |
| 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=CC=C3)C)C(C)O)O)CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=C(C=C5)O)O)C |
| SMILES (Isomeric) | 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=CC=C3)C)C(C)O)O)CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=C(C=C5)O)O)C |
| InChI | InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73) |
| InChI Key | BIEZHRIRLVWXFT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H75N9O17 |
| Molecular Weight | 1146.20 g/mol |
| Exact Mass | 1145.52809196 g/mol |
| Topological Polar Surface Area (TPSA) | 406.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | -2.45 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of N-[5-benzyl-8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[3-hydroxy-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/c2676bb0-86db-11ee-bb8d-717c6bbc03b7.jpg "2D Structure of N-[5-benzyl-8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[3-hydroxy-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanediamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8812 | 88.12% |
| Caco-2 | - | 0.8659 | 86.59% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.5416 | 54.16% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8193 | 81.93% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9390 | 93.90% |
| BSEP inhibitior | + | 0.9066 | 90.66% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8831 | 88.31% |
| CYP3A4 substrate | + | 0.7354 | 73.54% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| CYP3A4 inhibition | - | 0.7510 | 75.10% |
| CYP2C9 inhibition | - | 0.9043 | 90.43% |
| CYP2C19 inhibition | - | 0.8827 | 88.27% |
| CYP2D6 inhibition | - | 0.8840 | 88.40% |
| CYP1A2 inhibition | - | 0.9115 | 91.15% |
| CYP2C8 inhibition | + | 0.7541 | 75.41% |
| CYP inhibitory promiscuity | - | 0.9719 | 97.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6011 | 60.11% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8981 | 89.81% |
| Skin irritation | - | 0.7844 | 78.44% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.5508 | 55.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6763 | 67.63% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5840 | 58.40% |
| skin sensitisation | - | 0.8866 | 88.66% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7012 | 70.12% |
| Acute Oral Toxicity (c) | III | 0.6515 | 65.15% |
| Estrogen receptor binding | + | 0.7561 | 75.61% |
| Androgen receptor binding | + | 0.7205 | 72.05% |
| Thyroid receptor binding | + | 0.6211 | 62.11% |
| Glucocorticoid receptor binding | + | 0.6827 | 68.27% |
| Aromatase binding | + | 0.6302 | 63.02% |
| PPAR gamma | + | 0.8040 | 80.40% |
| Honey bee toxicity | - | 0.7028 | 70.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.3901 | 39.01% |
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 | 98.51% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.88% | 93.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.48% | 97.64% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.06% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.01% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.70% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.32% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.32% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.86% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.56% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.30% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.12% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.91% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.06% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.01% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.67% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.34% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.69% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.65% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.11% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.23% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.45% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.44% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.43% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.39% | 82.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.18% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.18% | 91.19% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.95% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.80% | 89.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.51% | 85.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.16% | 95.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.04% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44123508 |
| LOTUS | LTS0181980 |
| wikiData | Q104936419 |