5-Methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridine
| Internal ID | 71740f40-359c-4b3b-882d-38c14db7c97e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | 12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H15NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-7H,8-10H2,1H3 |
| InChI Key | GBHVLPBOPPJAHB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H15NO4 |
| Molecular Weight | 333.30 g/mol |
| Exact Mass | 333.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 40.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 1,3-benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridine, 5,6-dihydro-5-methyl- |
| InChI=1/C20H15NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-7H,8-10H2,1H |
![2D Structure of 5-Methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridine](https://plantaedb.com/storage/docs/compounds/2023/11/5-methyl-56-dihydro13benzodioxolo56-c13dioxolo45-jphenanthridine.jpg "2D Structure of 5-Methyl-5,6-dihydro[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-j]phenanthridine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9310 | 93.10% |
| Caco-2 | + | 0.9034 | 90.34% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.3864 | 38.64% |
| OATP2B1 inhibitior | - | 0.8789 | 87.89% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8848 | 88.48% |
| BSEP inhibitior | + | 0.8689 | 86.89% |
| P-glycoprotein inhibitior | + | 0.6488 | 64.88% |
| P-glycoprotein substrate | - | 0.6148 | 61.48% |
| CYP3A4 substrate | - | 0.5315 | 53.15% |
| CYP2C9 substrate | - | 0.5790 | 57.90% |
| CYP2D6 substrate | + | 0.4052 | 40.52% |
| CYP3A4 inhibition | + | 0.8197 | 81.97% |
| CYP2C9 inhibition | - | 0.7908 | 79.08% |
| CYP2C19 inhibition | + | 0.8382 | 83.82% |
| CYP2D6 inhibition | + | 0.8993 | 89.93% |
| CYP1A2 inhibition | + | 0.9314 | 93.14% |
| CYP2C8 inhibition | - | 0.8384 | 83.84% |
| CYP inhibitory promiscuity | + | 0.8536 | 85.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4474 | 44.74% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.7988 | 79.88% |
| Skin irritation | - | 0.7222 | 72.22% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3851 | 38.51% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6448 | 64.48% |
| skin sensitisation | - | 0.8178 | 81.78% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5792 | 57.92% |
| Acute Oral Toxicity (c) | III | 0.7303 | 73.03% |
| Estrogen receptor binding | + | 0.9304 | 93.04% |
| Androgen receptor binding | + | 0.6294 | 62.94% |
| Thyroid receptor binding | + | 0.5912 | 59.12% |
| Glucocorticoid receptor binding | + | 0.8527 | 85.27% |
| Aromatase binding | + | 0.6300 | 63.00% |
| PPAR gamma | + | 0.8261 | 82.61% |
| Honey bee toxicity | - | 0.9128 | 91.28% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7606 | 76.06% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 98.42% | 92.51% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.72% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.14% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.17% | 93.40% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.17% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.70% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.28% | 93.65% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.09% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.92% | 95.56% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 84.64% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.40% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.36% | 94.80% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.95% | 96.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.43% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.08% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.77% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 639231 |
| LOTUS | LTS0116904 |
| wikiData | Q105005862 |