2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione
| Internal ID | e36b98ae-9059-4bcc-bdad-df49be7fcddd |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16N2O6/c18-5-9-13(21)14(22)15(23-9)17-4-6-1-2-16-7-3-8(19)12(20)11(17)10(6)7/h3-4,9,13-16,18,21-22H,1-2,5H2/t9-,13-,14-,15?/m1/s1 |
| InChI Key | PYFBXVNGGWCUQY-RMWGGLLESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16N2O6 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.10083623 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.65 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/db5f9e70-815c-11ee-a4d6-b367ca4652ad.jpg "2D Structure of 2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-10,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7749 | 77.49% |
| Caco-2 | - | 0.8838 | 88.38% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4658 | 46.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8427 | 84.27% |
| BSEP inhibitior | - | 0.9114 | 91.14% |
| P-glycoprotein inhibitior | - | 0.8476 | 84.76% |
| P-glycoprotein substrate | - | 0.7984 | 79.84% |
| CYP3A4 substrate | + | 0.5322 | 53.22% |
| CYP2C9 substrate | - | 0.7940 | 79.40% |
| CYP2D6 substrate | - | 0.8142 | 81.42% |
| CYP3A4 inhibition | - | 0.5707 | 57.07% |
| CYP2C9 inhibition | - | 0.7694 | 76.94% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.8892 | 88.92% |
| CYP1A2 inhibition | - | 0.7760 | 77.60% |
| CYP2C8 inhibition | - | 0.9527 | 95.27% |
| CYP inhibitory promiscuity | - | 0.8103 | 81.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5907 | 59.07% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9768 | 97.68% |
| Skin irritation | - | 0.7819 | 78.19% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | + | 0.5382 | 53.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6786 | 67.86% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6242 | 62.42% |
| skin sensitisation | - | 0.8671 | 86.71% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7470 | 74.70% |
| Acute Oral Toxicity (c) | III | 0.5174 | 51.74% |
| Estrogen receptor binding | + | 0.5789 | 57.89% |
| Androgen receptor binding | - | 0.5308 | 53.08% |
| Thyroid receptor binding | - | 0.5399 | 53.99% |
| Glucocorticoid receptor binding | + | 0.5730 | 57.30% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6975 | 69.75% |
| Honey bee toxicity | - | 0.7909 | 79.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.6780 | 67.80% |
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 | 97.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.63% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.27% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.69% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.00% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.62% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.62% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.05% | 86.92% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.67% | 98.59% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.65% | 95.89% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.34% | 96.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.29% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.07% | 93.99% |
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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| There are no matching plants. |
| PubChem | 163033675 |
| LOTUS | LTS0223770 |
| wikiData | Q105216562 |