11-Ethyl-2,7-dihydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-20,27,28-trione
| Internal ID | 67c59381-49fa-4977-a1a1-82d5288ffc92 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 11-ethyl-2,7-dihydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-20,27,28-trione |
| SMILES (Canonical) | CCC1CC2CC3C4CC=CC(=O)NCCCC5C(=O)C(=C(C=CC4CC(C3C2C1C)O)O)C(=O)N5C |
| SMILES (Isomeric) | CCC1CC2CC3C4CC=CC(=O)NCCCC5C(=O)C(=C(C=CC4CC(C3C2C1C)O)O)C(=O)N5C |
| InChI | InChI=1S/C30H42N2O5/c1-4-17-13-19-14-21-20-7-5-9-25(35)31-12-6-8-22-29(36)28(30(37)32(22)3)23(33)11-10-18(20)15-24(34)27(21)26(19)16(17)2/h5,9-11,16-22,24,26-27,33-34H,4,6-8,12-15H2,1-3H3,(H,31,35) |
| InChI Key | JHDJBJVGZNOICT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42N2O5 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.30937244 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 11-Ethyl-2,7-dihydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-20,27,28-trione](https://plantaedb.com/storage/docs/compounds/2023/11/b2b579e0-85b2-11ee-9e4b-cf67feac1dbf.jpg "2D Structure of 11-Ethyl-2,7-dihydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-20,27,28-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | - | 0.7901 | 79.01% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8002 | 80.02% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.8275 | 82.75% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7664 | 76.64% |
| P-glycoprotein inhibitior | + | 0.6055 | 60.55% |
| P-glycoprotein substrate | + | 0.7218 | 72.18% |
| CYP3A4 substrate | + | 0.6835 | 68.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.8791 | 87.91% |
| CYP2C9 inhibition | - | 0.8921 | 89.21% |
| CYP2C19 inhibition | - | 0.9293 | 92.93% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.8600 | 86.00% |
| CYP2C8 inhibition | + | 0.4440 | 44.40% |
| CYP inhibitory promiscuity | - | 0.9511 | 95.11% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5010 | 50.10% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9727 | 97.27% |
| Skin irritation | - | 0.7708 | 77.08% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | - | 0.6424 | 64.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3768 | 37.68% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.8865 | 88.65% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7668 | 76.68% |
| Acute Oral Toxicity (c) | III | 0.5997 | 59.97% |
| Estrogen receptor binding | + | 0.7655 | 76.55% |
| Androgen receptor binding | + | 0.7814 | 78.14% |
| Thyroid receptor binding | - | 0.6349 | 63.49% |
| Glucocorticoid receptor binding | + | 0.6475 | 64.75% |
| Aromatase binding | - | 0.5229 | 52.29% |
| PPAR gamma | - | 0.5218 | 52.18% |
| Honey bee toxicity | - | 0.8418 | 84.18% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6468 | 64.68% |
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 | 98.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.07% | 85.14% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 96.89% | 95.92% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.33% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.82% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.96% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.83% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.34% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.32% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.24% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.76% | 82.69% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.42% | 94.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.88% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.30% | 89.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.47% | 91.76% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.14% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.83% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.37% | 92.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.80% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.73% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.66% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.06% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063006 |
| LOTUS | LTS0061181 |
| wikiData | Q104169528 |