methyl 2-(5-oxo-2H-furan-4-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
| Internal ID | e1f693d8-d9ff-4acf-9d62-00cc0352adf1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl 2-(5-oxo-2H-furan-4-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate |
| SMILES (Canonical) | COC(=O)C1=CN2CCC3=C(C2CC1C4=CCOC4=O)NC5=CC=CC=C35 |
| SMILES (Isomeric) | COC(=O)C1=CN2CCC3=C(C2CC1C4=CCOC4=O)NC5=CC=CC=C35 |
| InChI | InChI=1S/C21H20N2O4/c1-26-20(24)16-11-23-8-6-13-12-4-2-3-5-17(12)22-19(13)18(23)10-15(16)14-7-9-27-21(14)25/h2-5,7,11,15,18,22H,6,8-10H2,1H3 |
| InChI Key | MHRCICBXWGKYFB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20N2O4 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.14230712 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl 2-(5-oxo-2H-furan-4-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-5-oxo-2h-furan-4-yl-12671212b-hexahydroindolo23-aquinolizine-3-carboxylate.jpg "2D Structure of methyl 2-(5-oxo-2H-furan-4-yl)-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | - | 0.5801 | 58.01% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8175 | 81.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.6828 | 68.28% |
| OCT2 inhibitior | - | 0.5862 | 58.62% |
| BSEP inhibitior | + | 0.8781 | 87.81% |
| P-glycoprotein inhibitior | + | 0.6713 | 67.13% |
| P-glycoprotein substrate | + | 0.5668 | 56.68% |
| CYP3A4 substrate | + | 0.7165 | 71.65% |
| CYP2C9 substrate | - | 0.5468 | 54.68% |
| CYP2D6 substrate | - | 0.7761 | 77.61% |
| CYP3A4 inhibition | + | 0.6821 | 68.21% |
| CYP2C9 inhibition | + | 0.5359 | 53.59% |
| CYP2C19 inhibition | - | 0.6626 | 66.26% |
| CYP2D6 inhibition | - | 0.7305 | 73.05% |
| CYP1A2 inhibition | + | 0.8162 | 81.62% |
| CYP2C8 inhibition | + | 0.5429 | 54.29% |
| CYP inhibitory promiscuity | + | 0.7980 | 79.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6288 | 62.88% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9802 | 98.02% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7710 | 77.10% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5969 | 59.69% |
| skin sensitisation | - | 0.8736 | 87.36% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5403 | 54.03% |
| Acute Oral Toxicity (c) | III | 0.5837 | 58.37% |
| Estrogen receptor binding | + | 0.6527 | 65.27% |
| Androgen receptor binding | + | 0.6712 | 67.12% |
| Thyroid receptor binding | - | 0.6345 | 63.45% |
| Glucocorticoid receptor binding | + | 0.6959 | 69.59% |
| Aromatase binding | - | 0.7359 | 73.59% |
| PPAR gamma | - | 0.4886 | 48.86% |
| Honey bee toxicity | - | 0.8450 | 84.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 | 98.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.32% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.16% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.60% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.78% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.20% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.20% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 88.21% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.09% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 87.03% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.26% | 98.59% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.88% | 92.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162903594 |
| LOTUS | LTS0001672 |
| wikiData | Q105164011 |