N-[5-benzyl-2,8-di(butan-2-yl)-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-21-methoxy-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-methoxypropanoyl)amino]-4-(4-hydroxyphenyl)butanamide
| Internal ID | aecbf211-4650-4895-80a7-b36e616d470c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[5-benzyl-2,8-di(butan-2-yl)-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-21-methoxy-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-methoxypropanoyl)amino]-4-(4-hydroxyphenyl)butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H79N7O14/c1-9-31(3)45-55(73)76-33(5)46(60-48(66)39(56-51(69)43(30-63)74-7)25-20-34-16-21-37(64)22-17-34)52(70)58-41(28-36-18-23-38(65)24-19-36)49(67)57-40-26-27-44(75-8)62(53(40)71)47(32(4)10-2)54(72)61(6)42(50(68)59-45)29-35-14-12-11-13-15-35/h11-18,21-23,31-33,36,38-47,63-65H,9-10,19-20,24-30H2,1-8H3,(H,56,69)(H,57,67)(H,58,70)(H,59,68)(H,60,66) |
| InChI Key | JUQKYMGTTRNQNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H79N7O14 |
| Molecular Weight | 1062.30 g/mol |
| Exact Mass | 1061.56850022 g/mol |
| Topological Polar Surface Area (TPSA) | 292.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[5-benzyl-2,8-di(butan-2-yl)-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-21-methoxy-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-methoxypropanoyl)amino]-4-(4-hydroxyphenyl)butanamide](https://plantaedb.com/storage/docs/compounds/2023/11/7eb0eaf0-8088-11ee-baf2-abc1f8836a3b.jpg "2D Structure of N-[5-benzyl-2,8-di(butan-2-yl)-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-21-methoxy-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-methoxypropanoyl)amino]-4-(4-hydroxyphenyl)butanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8065 | 80.65% |
| Caco-2 | - | 0.8676 | 86.76% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.3417 | 34.17% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.8017 | 80.17% |
| OATP1B3 inhibitior | + | 0.9163 | 91.63% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8808 | 88.08% |
| P-glycoprotein inhibitior | + | 0.7506 | 75.06% |
| P-glycoprotein substrate | + | 0.8798 | 87.98% |
| CYP3A4 substrate | + | 0.7505 | 75.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | - | 0.6272 | 62.72% |
| CYP2C9 inhibition | - | 0.8618 | 86.18% |
| CYP2C19 inhibition | - | 0.9028 | 90.28% |
| CYP2D6 inhibition | - | 0.8505 | 85.05% |
| CYP1A2 inhibition | - | 0.9218 | 92.18% |
| CYP2C8 inhibition | + | 0.7967 | 79.67% |
| CYP inhibitory promiscuity | - | 0.9447 | 94.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6202 | 62.02% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9026 | 90.26% |
| Skin irritation | - | 0.7787 | 77.87% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6613 | 66.13% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8883 | 88.83% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4587 | 45.87% |
| Acute Oral Toxicity (c) | III | 0.6927 | 69.27% |
| Estrogen receptor binding | + | 0.7990 | 79.90% |
| Androgen receptor binding | + | 0.7317 | 73.17% |
| Thyroid receptor binding | + | 0.6141 | 61.41% |
| Glucocorticoid receptor binding | + | 0.6940 | 69.40% |
| Aromatase binding | + | 0.5487 | 54.87% |
| PPAR gamma | + | 0.8157 | 81.57% |
| Honey bee toxicity | - | 0.6180 | 61.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8989 | 89.89% |
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 | 99.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.08% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.75% | 94.45% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 94.67% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.50% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.30% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.16% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.15% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.73% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.48% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.48% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.87% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.34% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.30% | 93.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.70% | 83.82% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.80% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.68% | 95.89% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.43% | 92.12% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.29% | 94.66% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.26% | 96.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.34% | 96.61% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.96% | 92.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.69% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.41% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.20% | 99.35% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.77% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.52% | 89.00% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 83.06% | 92.22% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.01% | 95.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.51% | 98.59% |
| CHEMBL268 | P43235 | Cathepsin K | 82.29% | 96.85% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.72% | 90.93% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.56% | 98.57% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.47% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163016619 |
| LOTUS | LTS0038403 |
| wikiData | Q104169877 |