11,12-Dimethoxy-6,8,9,15-tetrahydro[1,3]benzodioxolo[4,5-c]benzo[g]azecin-14(7H)-one
| Internal ID | d59ab7e4-38a6-4a4b-885a-d73097a9cedd |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 6,7-dimethoxy-16,18-dioxa-12-azatetracyclo[12.7.0.04,9.015,19]henicosa-1(14),4,6,8,15(19),20-hexaen-3-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)CCNCC3=C(CC2=O)C=CC4=C3OCO4)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)CCNCC3=C(CC2=O)C=CC4=C3OCO4)OC |
| InChI | InChI=1S/C20H21NO5/c1-23-18-8-13-5-6-21-10-15-12(3-4-17-20(15)26-11-25-17)7-16(22)14(13)9-19(18)24-2/h3-4,8-9,21H,5-7,10-11H2,1-2H3 |
| InChI Key | WIILRXFCYJMJTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H21NO5 |
| Molecular Weight | 355.40 g/mol |
| Exact Mass | 355.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 66.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL2000522 |
| NSC-645287 |
| 11,12-Dimethoxy-6,8,9,15-tetrahydro[1,3]benzodioxolo[4,5-c]benzo[g]azecin-14(7H)-one |
| NCI60_015427 |
![2D Structure of 11,12-Dimethoxy-6,8,9,15-tetrahydro[1,3]benzodioxolo[4,5-c]benzo[g]azecin-14(7H)-one](https://plantaedb.com/storage/docs/compounds/2023/07/1112-dimethoxy-68915-tetrahydro13benzodioxolo45-cbenzogazecin-147h-one.jpg "2D Structure of 11,12-Dimethoxy-6,8,9,15-tetrahydro[1,3]benzodioxolo[4,5-c]benzo[g]azecin-14(7H)-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.8760 | 87.60% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4915 | 49.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7580 | 75.80% |
| P-glycoprotein inhibitior | + | 0.7969 | 79.69% |
| P-glycoprotein substrate | - | 0.6773 | 67.73% |
| CYP3A4 substrate | + | 0.5706 | 57.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3804 | 38.04% |
| CYP3A4 inhibition | + | 0.8267 | 82.67% |
| CYP2C9 inhibition | - | 0.8371 | 83.71% |
| CYP2C19 inhibition | + | 0.5356 | 53.56% |
| CYP2D6 inhibition | + | 0.5963 | 59.63% |
| CYP1A2 inhibition | + | 0.7002 | 70.02% |
| CYP2C8 inhibition | - | 0.8287 | 82.87% |
| CYP inhibitory promiscuity | + | 0.6423 | 64.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5970 | 59.70% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8783 | 87.83% |
| Skin irritation | - | 0.7472 | 74.72% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7066 | 70.66% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8257 | 82.57% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6104 | 61.04% |
| Acute Oral Toxicity (c) | III | 0.5300 | 53.00% |
| Estrogen receptor binding | + | 0.8283 | 82.83% |
| Androgen receptor binding | - | 0.5668 | 56.68% |
| Thyroid receptor binding | + | 0.6479 | 64.79% |
| Glucocorticoid receptor binding | + | 0.6250 | 62.50% |
| Aromatase binding | - | 0.6601 | 66.01% |
| PPAR gamma | + | 0.6540 | 65.40% |
| Honey bee toxicity | - | 0.7511 | 75.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.3891 | 38.91% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.79% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.39% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.06% | 86.33% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 90.47% | 82.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.40% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.06% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.87% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.67% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.23% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.09% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.98% | 90.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 86.22% | 90.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.84% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.77% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.67% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.05% | 89.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.58% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.14% | 85.14% |
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