(+)-1,2-Methylenedioxy-5,6,6aalpha,7-tetrahydro-4H-dibenzo[de,g]quinoline
| Internal ID | 31612077-20f7-45ed-9aaa-3467fd35f65b |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene |
| SMILES (Canonical) | C1CNC2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5 |
| SMILES (Isomeric) | C1CN[C@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5 |
| InChI | InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m0/s1 |
| InChI Key | VZTUKBKUWSHDFM-ZDUSSCGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H15NO2 |
| Molecular Weight | 265.31 g/mol |
| Exact Mass | 265.110278721 g/mol |
| Topological Polar Surface Area (TPSA) | 30.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 58846-21-2 |
![2D Structure of (+)-1,2-Methylenedioxy-5,6,6aalpha,7-tetrahydro-4H-dibenzo[de,g]quinoline](https://plantaedb.com/storage/docs/compounds/2023/07/-12-methylenedioxy-566aalpha7-tetrahydro-4h-dibenzodegquinoline.jpg "2D Structure of (+)-1,2-Methylenedioxy-5,6,6aalpha,7-tetrahydro-4H-dibenzo[de,g]quinoline")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.9339 | 93.39% |
| Blood Brain Barrier | + | 0.8879 | 88.79% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4377 | 43.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9350 | 93.50% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6501 | 65.01% |
| P-glycoprotein inhibitior | - | 0.7988 | 79.88% |
| P-glycoprotein substrate | - | 0.7654 | 76.54% |
| CYP3A4 substrate | + | 0.5193 | 51.93% |
| CYP2C9 substrate | - | 0.8132 | 81.32% |
| CYP2D6 substrate | + | 0.5559 | 55.59% |
| CYP3A4 inhibition | - | 0.8452 | 84.52% |
| CYP2C9 inhibition | - | 0.8297 | 82.97% |
| CYP2C19 inhibition | - | 0.7513 | 75.13% |
| CYP2D6 inhibition | + | 0.8303 | 83.03% |
| CYP1A2 inhibition | + | 0.6615 | 66.15% |
| CYP2C8 inhibition | - | 0.6808 | 68.08% |
| CYP inhibitory promiscuity | - | 0.5113 | 51.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6593 | 65.93% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8347 | 83.47% |
| Skin irritation | - | 0.6086 | 60.86% |
| Skin corrosion | - | 0.8942 | 89.42% |
| Ames mutagenesis | + | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7073 | 70.73% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8251 | 82.51% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5588 | 55.88% |
| Acute Oral Toxicity (c) | III | 0.4734 | 47.34% |
| Estrogen receptor binding | + | 0.6915 | 69.15% |
| Androgen receptor binding | + | 0.7507 | 75.07% |
| Thyroid receptor binding | + | 0.6676 | 66.76% |
| Glucocorticoid receptor binding | - | 0.5715 | 57.15% |
| Aromatase binding | - | 0.5638 | 56.38% |
| PPAR gamma | + | 0.7007 | 70.07% |
| Honey bee toxicity | - | 0.7805 | 78.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.5468 | 54.68% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.77% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.44% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.11% | 92.51% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 88.14% | 95.55% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.00% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.74% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.96% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.64% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.10% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.74% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.71% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.17% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.06% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.71% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.52% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.48% | 97.21% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 80.93% | 81.29% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.04% | 82.67% |
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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| PubChem | 26202781 |
| NPASS | NPC154920 |
| LOTUS | LTS0109421 |
| wikiData | Q105299984 |