3,4,17-Trimethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene-5,16-diol
| Internal ID | 5dae5b22-5898-4516-a6a9-bf3acf0f648f |
| Taxonomy | Alkaloids and derivatives > Homoaporphines |
| IUPAC Name | 3,4,17-trimethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene-5,16-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23NO5/c1-24-18-13(22)9-11-6-7-21-12-5-4-10-8-14(23)19(25-2)20(26-3)16(10)17(18)15(11)12/h8-9,12,21-23H,4-7H2,1-3H3 |
| InChI Key | QOKTUZPLWRGZSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H23NO5 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 80.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,4,17-Trimethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene-5,16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/3417-trimethoxy-11-azatetracyclo87102701418octadeca-1182461416-hexaene-516-diol.jpg "2D Structure of 3,4,17-Trimethoxy-11-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(18),2,4,6,14,16-hexaene-5,16-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9582 | 95.82% |
| Caco-2 | + | 0.7231 | 72.31% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.4471 | 44.71% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9312 | 93.12% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6118 | 61.18% |
| P-glycoprotein inhibitior | - | 0.7969 | 79.69% |
| P-glycoprotein substrate | - | 0.7769 | 77.69% |
| CYP3A4 substrate | + | 0.5187 | 51.87% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | + | 0.7728 | 77.28% |
| CYP3A4 inhibition | - | 0.8235 | 82.35% |
| CYP2C9 inhibition | - | 0.9101 | 91.01% |
| CYP2C19 inhibition | - | 0.8453 | 84.53% |
| CYP2D6 inhibition | + | 0.5122 | 51.22% |
| CYP1A2 inhibition | - | 0.5464 | 54.64% |
| CYP2C8 inhibition | - | 0.6323 | 63.23% |
| CYP inhibitory promiscuity | - | 0.9536 | 95.36% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7435 | 74.35% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9051 | 90.51% |
| Skin irritation | - | 0.7152 | 71.52% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.5228 | 52.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7746 | 77.46% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8825 | 88.25% |
| Acute Oral Toxicity (c) | III | 0.4832 | 48.32% |
| Estrogen receptor binding | + | 0.7204 | 72.04% |
| Androgen receptor binding | + | 0.6125 | 61.25% |
| Thyroid receptor binding | + | 0.7425 | 74.25% |
| Glucocorticoid receptor binding | + | 0.8055 | 80.55% |
| Aromatase binding | - | 0.5559 | 55.59% |
| PPAR gamma | + | 0.8369 | 83.69% |
| Honey bee toxicity | - | 0.9220 | 92.20% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5151 | 51.51% |
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 | 99.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.23% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.58% | 93.99% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.14% | 91.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.80% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.41% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.03% | 95.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.24% | 94.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.82% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.34% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.05% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.56% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.81% | 98.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.65% | 92.68% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.75% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.77% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.63% | 91.49% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.00% | 88.48% |
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 | 14488023 |
| LOTUS | LTS0159875 |
| wikiData | Q105224952 |