2-[(1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl)oxy]-6-methyloxane-3,4,5-triol
| Internal ID | 9dbbfd60-bde2-4f8f-8c28-f153ca7d5ee4 |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | 2-[(1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl)oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C3=C4C(CC5=CC=CC=C53)N(CCC4=C2)C)OC)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=C(C3=C4C(CC5=CC=CC=C53)N(CCC4=C2)C)OC)O)O)O |
| InChI | InChI=1S/C24H29NO6/c1-12-20(26)21(27)22(28)24(30-12)31-17-11-14-8-9-25(2)16-10-13-6-4-5-7-15(13)19(18(14)16)23(17)29-3/h4-7,11-12,16,20-22,24,26-28H,8-10H2,1-3H3 |
| InChI Key | ZVOPMNLBCODDIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H29NO6 |
| Molecular Weight | 427.50 g/mol |
| Exact Mass | 427.19948764 g/mol |
| Topological Polar Surface Area (TPSA) | 91.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[(1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl)oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ebfa1db0-8474-11ee-b2ef-c717ea578199.jpg "2D Structure of 2-[(1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl)oxy]-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5903 | 59.03% |
| Caco-2 | + | 0.5272 | 52.72% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.3594 | 35.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8303 | 83.03% |
| P-glycoprotein inhibitior | - | 0.5791 | 57.91% |
| P-glycoprotein substrate | - | 0.5318 | 53.18% |
| CYP3A4 substrate | + | 0.6689 | 66.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3891 | 38.91% |
| CYP3A4 inhibition | - | 0.9508 | 95.08% |
| CYP2C9 inhibition | - | 0.9085 | 90.85% |
| CYP2C19 inhibition | - | 0.8154 | 81.54% |
| CYP2D6 inhibition | - | 0.7796 | 77.96% |
| CYP1A2 inhibition | - | 0.5917 | 59.17% |
| CYP2C8 inhibition | - | 0.6299 | 62.99% |
| CYP inhibitory promiscuity | - | 0.9693 | 96.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6704 | 67.04% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9882 | 98.82% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | + | 0.7663 | 76.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6976 | 69.76% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8664 | 86.64% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9057 | 90.57% |
| Acute Oral Toxicity (c) | III | 0.6931 | 69.31% |
| Estrogen receptor binding | + | 0.5838 | 58.38% |
| Androgen receptor binding | + | 0.5289 | 52.89% |
| Thyroid receptor binding | - | 0.5140 | 51.40% |
| Glucocorticoid receptor binding | + | 0.5881 | 58.81% |
| Aromatase binding | - | 0.4907 | 49.07% |
| PPAR gamma | + | 0.5896 | 58.96% |
| Honey bee toxicity | - | 0.8635 | 86.35% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9022 | 90.22% |
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 | 99.12% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.84% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.86% | 86.33% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 94.57% | 91.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.87% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.65% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.86% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.79% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.06% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.78% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.31% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.58% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.30% | 82.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.01% | 97.14% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.64% | 97.31% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.42% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162970983 |
| LOTUS | LTS0003240 |
| wikiData | Q104396723 |