11-Ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,18-tetraene-20,27,28-trione
| Internal ID | a7d1f533-97be-4d7b-993e-920d819fd9f9 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,18-tetraene-20,27,28-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38N2O5/c1-3-17-15(2)13-21-19(17)8-9-20-18-5-4-6-25(34)30-12-11-24(33)27-28(35)26(29(36)31-27)23(32)10-7-16(18)14-22(20)21/h4,6-10,15-22,24,27,32-33H,3,5,11-14H2,1-2H3,(H,30,34)(H,31,36) |
| InChI Key | GVTUJXRGYOLNJB-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) | 116.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 11-Ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,18-tetraene-20,27,28-trione](https://plantaedb.com/storage/docs/compounds/2023/11/6bdc6650-862a-11ee-8660-3128e8235877.jpg "2D Structure of 11-Ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,18-tetraene-20,27,28-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9697 | 96.97% |
| Caco-2 | - | 0.8566 | 85.66% |
| Blood Brain Barrier | - | 0.7129 | 71.29% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8326 | 83.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8369 | 83.69% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8108 | 81.08% |
| BSEP inhibitior | - | 0.6610 | 66.10% |
| P-glycoprotein inhibitior | + | 0.6004 | 60.04% |
| P-glycoprotein substrate | + | 0.7434 | 74.34% |
| CYP3A4 substrate | + | 0.6678 | 66.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.9401 | 94.01% |
| CYP2C9 inhibition | - | 0.8843 | 88.43% |
| CYP2C19 inhibition | - | 0.8958 | 89.58% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.8713 | 87.13% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9170 | 91.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5688 | 56.88% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9749 | 97.49% |
| Skin irritation | - | 0.7507 | 75.07% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6909 | 69.09% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8320 | 83.20% |
| Acute Oral Toxicity (c) | III | 0.5977 | 59.77% |
| Estrogen receptor binding | + | 0.7473 | 74.73% |
| Androgen receptor binding | + | 0.7350 | 73.50% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6341 | 63.41% |
| Aromatase binding | + | 0.5292 | 52.92% |
| PPAR gamma | + | 0.6405 | 64.05% |
| Honey bee toxicity | - | 0.8093 | 80.93% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8245 | 82.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.44% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.82% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.92% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.87% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.63% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.77% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.31% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.98% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.84% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.00% | 89.34% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.21% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.63% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.39% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.86% | 82.69% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.48% | 96.21% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.07% | 96.43% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.76% | 92.88% |
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 | 162900396 |
| LOTUS | LTS0111814 |
| wikiData | Q104167529 |