(3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-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 | fa7c1f19-6111-40c2-87b4-45ecd8bc3ab5 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-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/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/h4,8-12,16-24,32H,3,5-7,13-15H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,12-9+,27-25?/t16-,17-,18-,19+,20+,21-,22+,23+,24+/m1/s1 |
| InChI Key | GHXZHWYUSAWISC-MCWNPEBCSA-N |
| Popularity | 28 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 | 5.00 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 36531-78-9 |
![2D Structure of (3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-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/2023/11/378ccc70-85ce-11ee-b747-87991670fc60.jpg "2D Structure of (3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-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 | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.8246 | 82.46% |
| Blood Brain Barrier | - | 0.6129 | 61.29% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8048 | 80.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8268 | 82.68% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7608 | 76.08% |
| BSEP inhibitior | + | 0.5642 | 56.42% |
| P-glycoprotein inhibitior | + | 0.7078 | 70.78% |
| P-glycoprotein substrate | + | 0.6545 | 65.45% |
| CYP3A4 substrate | + | 0.6540 | 65.40% |
| CYP2C9 substrate | - | 0.8099 | 80.99% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.8315 | 83.15% |
| CYP2C19 inhibition | - | 0.8721 | 87.21% |
| CYP2D6 inhibition | - | 0.8844 | 88.44% |
| CYP1A2 inhibition | - | 0.8089 | 80.89% |
| CYP2C8 inhibition | + | 0.4747 | 47.47% |
| CYP inhibitory promiscuity | - | 0.7555 | 75.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5765 | 57.65% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9764 | 97.64% |
| Skin irritation | - | 0.7424 | 74.24% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7077 | 70.77% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8610 | 86.10% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8273 | 82.73% |
| Acute Oral Toxicity (c) | III | 0.6045 | 60.45% |
| Estrogen receptor binding | + | 0.7624 | 76.24% |
| Androgen receptor binding | + | 0.7706 | 77.06% |
| Thyroid receptor binding | + | 0.5167 | 51.67% |
| Glucocorticoid receptor binding | + | 0.6201 | 62.01% |
| Aromatase binding | + | 0.5666 | 56.66% |
| PPAR gamma | + | 0.6652 | 66.52% |
| Honey bee toxicity | - | 0.8575 | 85.75% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8900 | 89.00% |
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 | 98.23% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.03% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.29% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.40% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.15% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.91% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.62% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.61% | 92.88% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.18% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.67% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.44% | 89.34% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.08% | 98.59% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.07% | 96.21% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.10% | 99.29% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.43% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.15% | 89.00% |
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 | 97042223 |
| LOTUS | LTS0233672 |
| wikiData | Q77278394 |