(3E,5S,7R,8R,10R,11R,12R,15R,16S,18E,25S)-11-acetyl-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 | c1073bce-6a23-4066-81fc-2c82b2ec83f1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3E,5S,7R,8R,10R,11R,12R,15R,16S,18E,25S)-11-acetyl-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/C29H36N2O5/c1-15-13-21-20(26(15)16(2)32)10-9-19-18-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-8-17(18)14-22(19)21/h3,7-11,15,17-23,26,33H,4-6,12-14H2,1-2H3,(H,30,34)(H,31,36)/b7-3+,11-8+,27-24?/t15-,17-,18+,19-,20-,21+,22+,23+,26+/m1/s1 |
| InChI Key | RKXLUXSTSOYJOS-ONSBZXJCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H36N2O5 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.26242225 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3E,5S,7R,8R,10R,11R,12R,15R,16S,18E,25S)-11-acetyl-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/2023/11/371eac60-85b5-11ee-85e8-97d6c8235e69.jpg "2D Structure of (3E,5S,7R,8R,10R,11R,12R,15R,16S,18E,25S)-11-acetyl-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 | + | 0.9747 | 97.47% |
| Caco-2 | - | 0.8330 | 83.30% |
| Blood Brain Barrier | - | 0.6129 | 61.29% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8283 | 82.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8452 | 84.52% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8395 | 83.95% |
| BSEP inhibitior | + | 0.6949 | 69.49% |
| P-glycoprotein inhibitior | + | 0.7345 | 73.45% |
| P-glycoprotein substrate | + | 0.6785 | 67.85% |
| CYP3A4 substrate | + | 0.6826 | 68.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8914 | 89.14% |
| CYP3A4 inhibition | - | 0.9859 | 98.59% |
| CYP2C9 inhibition | - | 0.8679 | 86.79% |
| CYP2C19 inhibition | - | 0.8987 | 89.87% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.8361 | 83.61% |
| CYP2C8 inhibition | + | 0.4543 | 45.43% |
| CYP inhibitory promiscuity | - | 0.8969 | 89.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5690 | 56.90% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9678 | 96.78% |
| Skin irritation | - | 0.7536 | 75.36% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6763 | 67.63% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5700 | 57.00% |
| skin sensitisation | - | 0.8627 | 86.27% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7190 | 71.90% |
| Acute Oral Toxicity (c) | III | 0.5748 | 57.48% |
| Estrogen receptor binding | + | 0.7366 | 73.66% |
| Androgen receptor binding | + | 0.7936 | 79.36% |
| Thyroid receptor binding | + | 0.5201 | 52.01% |
| Glucocorticoid receptor binding | + | 0.6547 | 65.47% |
| Aromatase binding | + | 0.5460 | 54.60% |
| PPAR gamma | + | 0.6128 | 61.28% |
| Honey bee toxicity | - | 0.8436 | 84.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7109 | 71.09% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.15% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.95% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.55% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.26% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.18% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.79% | 91.19% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.52% | 95.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.99% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.39% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.44% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.98% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.67% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.84% | 91.07% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.10% | 96.39% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.77% | 95.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.56% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.16% | 96.21% |
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 | 102048821 |
| LOTUS | LTS0054036 |
| wikiData | Q105239587 |