11-Ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,17-tetraene-20,27,28-trione
| Internal ID | ebb253ec-29c9-4fc9-a62d-a4229a0d7531 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,17-tetraene-20,27,28-trione |
| SMILES (Canonical) | CCC1C(CC2C1C=CC3C2CC4C3C=CCC(=O)NCCCC5C(=O)C(=C(C=C4)O)C(=O)N5)C |
| SMILES (Isomeric) | CCC1C(CC2C1C=CC3C2CC4C3C=CCC(=O)NCCCC5C(=O)C(=C(C=C4)O)C(=O)N5)C |
| InChI | InChI=1S/C29H38N2O4/c1-3-18-16(2)14-22-20(18)10-11-21-19-6-4-8-26(33)30-13-5-7-24-28(34)27(29(35)31-24)25(32)12-9-17(19)15-23(21)22/h4,6,9-12,16-24,32H,3,5,7-8,13-15H2,1-2H3,(H,30,33)(H,31,35) |
| InChI Key | SKDZCWQTNXDRSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38N2O4 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.28315770 g/mol |
| Topological Polar Surface Area (TPSA) | 95.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 11-Ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,17-tetraene-20,27,28-trione](https://plantaedb.com/storage/docs/compounds/2023/11/98557460-7f33-11ee-a261-75dd852b0611.jpg "2D Structure of 11-Ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,17-tetraene-20,27,28-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.8055 | 80.55% |
| Blood Brain Barrier | - | 0.5879 | 58.79% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8209 | 82.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8419 | 84.19% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7169 | 71.69% |
| BSEP inhibitior | + | 0.5838 | 58.38% |
| P-glycoprotein inhibitior | + | 0.6973 | 69.73% |
| P-glycoprotein substrate | + | 0.6455 | 64.55% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 0.8099 | 80.99% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.8797 | 87.97% |
| CYP2C19 inhibition | - | 0.8853 | 88.53% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | - | 0.8645 | 86.45% |
| CYP2C8 inhibition | + | 0.4586 | 45.86% |
| CYP inhibitory promiscuity | - | 0.8375 | 83.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5662 | 56.62% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9783 | 97.83% |
| Skin irritation | - | 0.7478 | 74.78% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6787 | 67.87% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8702 | 87.02% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8241 | 82.41% |
| Acute Oral Toxicity (c) | III | 0.6057 | 60.57% |
| Estrogen receptor binding | + | 0.7459 | 74.59% |
| Androgen receptor binding | + | 0.7330 | 73.30% |
| Thyroid receptor binding | - | 0.5228 | 52.28% |
| Glucocorticoid receptor binding | + | 0.5952 | 59.52% |
| Aromatase binding | + | 0.5634 | 56.34% |
| PPAR gamma | + | 0.6468 | 64.68% |
| Honey bee toxicity | - | 0.8521 | 85.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8056 | 80.56% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.03% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.13% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.48% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.16% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.09% | 94.75% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.75% | 83.57% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.02% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.99% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.20% | 94.45% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.98% | 99.29% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.94% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.88% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.09% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.07% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.02% | 82.69% |
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 | 162816625 |
| LOTUS | LTS0093035 |
| wikiData | Q104197375 |