11-Ethyl-2-hydroxy-10-methyl-14-oxa-22,27-diazahexacyclo[24.2.1.05,17.07,16.08,12.013,15]nonacosa-1,3,19-triene-21,28,29-trione
| Internal ID | ebd3aefc-beed-401f-a97a-b9253d7af0f5 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 11-ethyl-2-hydroxy-10-methyl-14-oxa-22,27-diazahexacyclo[24.2.1.05,17.07,16.08,12.013,15]nonacosa-1,3,19-triene-21,28,29-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38N2O5/c1-3-16-14(2)12-18-19-13-15-9-10-21(32)25-26(34)20(31-29(25)35)7-5-11-30-22(33)8-4-6-17(15)24(19)28-27(36-28)23(16)18/h4,8-10,14-20,23-24,27-28,32H,3,5-7,11-13H2,1-2H3,(H,30,33)(H,31,35) |
| InChI Key | XVOOQLPJKAEVAZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38N2O5 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.27807232 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 11-Ethyl-2-hydroxy-10-methyl-14-oxa-22,27-diazahexacyclo[24.2.1.05,17.07,16.08,12.013,15]nonacosa-1,3,19-triene-21,28,29-trione](https://plantaedb.com/storage/docs/compounds/2023/11/d077a1e0-8612-11ee-a821-97624e0088b4.jpg "2D Structure of 11-Ethyl-2-hydroxy-10-methyl-14-oxa-22,27-diazahexacyclo[24.2.1.05,17.07,16.08,12.013,15]nonacosa-1,3,19-triene-21,28,29-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9704 | 97.04% |
| Caco-2 | - | 0.8122 | 81.22% |
| Blood Brain Barrier | - | 0.5879 | 58.79% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6837 | 68.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8054 | 80.54% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7608 | 76.08% |
| BSEP inhibitior | - | 0.4686 | 46.86% |
| P-glycoprotein inhibitior | + | 0.6304 | 63.04% |
| P-glycoprotein substrate | + | 0.6261 | 62.61% |
| CYP3A4 substrate | + | 0.6599 | 65.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.8059 | 80.59% |
| CYP2C9 inhibition | - | 0.7897 | 78.97% |
| CYP2C19 inhibition | - | 0.8128 | 81.28% |
| CYP2D6 inhibition | - | 0.8780 | 87.80% |
| CYP1A2 inhibition | - | 0.7621 | 76.21% |
| CYP2C8 inhibition | + | 0.4947 | 49.47% |
| CYP inhibitory promiscuity | - | 0.7446 | 74.46% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5490 | 54.90% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9734 | 97.34% |
| Skin irritation | - | 0.7419 | 74.19% |
| Skin corrosion | - | 0.9200 | 92.00% |
| Ames mutagenesis | - | 0.7007 | 70.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6624 | 66.24% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8402 | 84.02% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8558 | 85.58% |
| Acute Oral Toxicity (c) | III | 0.5483 | 54.83% |
| Estrogen receptor binding | + | 0.7521 | 75.21% |
| Androgen receptor binding | + | 0.7473 | 74.73% |
| Thyroid receptor binding | + | 0.5190 | 51.90% |
| Glucocorticoid receptor binding | + | 0.6514 | 65.14% |
| Aromatase binding | + | 0.5980 | 59.80% |
| PPAR gamma | + | 0.6265 | 62.65% |
| Honey bee toxicity | - | 0.8454 | 84.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9081 | 90.81% |
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 | 98.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.24% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.57% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.74% | 90.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.32% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.48% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.36% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.09% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.80% | 100.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 86.74% | 91.76% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.23% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.83% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.72% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.12% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.83% | 98.59% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.58% | 89.34% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.44% | 93.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.01% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.65% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.28% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.17% | 94.73% |
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 | 76183505 |
| LOTUS | LTS0189583 |
| wikiData | Q104201384 |