13-Methoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-triene-10,14-diol
| Internal ID | bd912d98-82fe-462e-bec5-c9f9ac4865fc |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines |
| IUPAC Name | 13-methoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-triene-10,14-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H23NO4/c1-19-6-4-10-7-12(20)16-15-14(10)11(19)8-17(15)5-3-13(21)18(9-17,22-2)23-16/h7,11,13,20-21H,3-6,8-9H2,1-2H3 |
| InChI Key | QBOCZBFZMRLKDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H23NO4 |
| Molecular Weight | 317.40 g/mol |
| Exact Mass | 317.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 13-Methoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-triene-10,14-diol](https://plantaedb.com/storage/docs/compounds/2023/11/13-methoxy-5-methyl-12-oxa-5-azapentacyclo11311140211038octadeca-2810-triene-1014-diol.jpg "2D Structure of 13-Methoxy-5-methyl-12-oxa-5-azapentacyclo[11.3.1.11,4.02,11.03,8]octadeca-2,8,10-triene-10,14-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8956 | 89.56% |
| Caco-2 | + | 0.6954 | 69.54% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.6115 | 61.15% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9326 | 93.26% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7349 | 73.49% |
| BSEP inhibitior | - | 0.8490 | 84.90% |
| P-glycoprotein inhibitior | - | 0.9369 | 93.69% |
| P-glycoprotein substrate | + | 0.5260 | 52.60% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | + | 0.5123 | 51.23% |
| CYP3A4 inhibition | - | 0.7723 | 77.23% |
| CYP2C9 inhibition | - | 0.8916 | 89.16% |
| CYP2C19 inhibition | - | 0.7250 | 72.50% |
| CYP2D6 inhibition | - | 0.5649 | 56.49% |
| CYP1A2 inhibition | - | 0.8454 | 84.54% |
| CYP2C8 inhibition | - | 0.7510 | 75.10% |
| CYP inhibitory promiscuity | - | 0.9555 | 95.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6322 | 63.22% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9779 | 97.79% |
| Skin irritation | - | 0.7840 | 78.40% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7291 | 72.91% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.8099 | 80.99% |
| skin sensitisation | - | 0.8641 | 86.41% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8719 | 87.19% |
| Acute Oral Toxicity (c) | II | 0.5300 | 53.00% |
| Estrogen receptor binding | + | 0.5442 | 54.42% |
| Androgen receptor binding | + | 0.6890 | 68.90% |
| Thyroid receptor binding | + | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | + | 0.6660 | 66.60% |
| Aromatase binding | - | 0.6231 | 62.31% |
| PPAR gamma | - | 0.5325 | 53.25% |
| Honey bee toxicity | - | 0.8251 | 82.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8052 | 80.52% |
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 | 98.93% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.71% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.97% | 93.40% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.91% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.27% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.57% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.70% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.16% | 99.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.60% | 89.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 86.13% | 91.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.86% | 97.93% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 85.63% | 92.38% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.09% | 91.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.03% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.50% | 95.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.13% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.98% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.93% | 85.14% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.16% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.96% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.38% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.35% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14604065 |
| LOTUS | LTS0093245 |
| wikiData | Q105217934 |