Oxo-(12H-pyrido[1,2-a
| Internal ID | a90c4358-11ed-41a1-b03f-8851c7cb4dda |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl 2-(3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaen-20-yl)-2-oxoacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H14N2O3/c1-26-21(25)20(24)17-14-7-3-5-9-16(14)23-11-10-13-12-6-2-4-8-15(12)22-18(13)19(17)23/h2-11,22H,1H3 |
| InChI Key | JSCOOTAVKPBHTB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H14N2O3 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Oxo-(12H-pyrido[1,2-a |
| CHEMBL1978013 |
| methyl 2-oxo-2-[?]yl-acetate |
| NSC-661242 |
| NCI60_021370 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.8307 | 83.07% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7958 | 79.58% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8348 | 83.48% |
| BSEP inhibitior | + | 0.8502 | 85.02% |
| P-glycoprotein inhibitior | - | 0.4835 | 48.35% |
| P-glycoprotein substrate | - | 0.7034 | 70.34% |
| CYP3A4 substrate | + | 0.5960 | 59.60% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | + | 0.5169 | 51.69% |
| CYP2C9 inhibition | - | 0.6874 | 68.74% |
| CYP2C19 inhibition | - | 0.5163 | 51.63% |
| CYP2D6 inhibition | - | 0.7971 | 79.71% |
| CYP1A2 inhibition | + | 0.8651 | 86.51% |
| CYP2C8 inhibition | + | 0.4867 | 48.67% |
| CYP inhibitory promiscuity | + | 0.6989 | 69.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4740 | 47.40% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.7937 | 79.37% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5427 | 54.27% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9112 | 91.12% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6061 | 60.61% |
| Acute Oral Toxicity (c) | III | 0.5786 | 57.86% |
| Estrogen receptor binding | + | 0.9321 | 93.21% |
| Androgen receptor binding | + | 0.6874 | 68.74% |
| Thyroid receptor binding | + | 0.6110 | 61.10% |
| Glucocorticoid receptor binding | + | 0.8386 | 83.86% |
| Aromatase binding | + | 0.6068 | 60.68% |
| PPAR gamma | + | 0.6644 | 66.44% |
| Honey bee toxicity | - | 0.8913 | 89.13% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4452 | 44.52% |
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 | 97.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.54% | 85.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.23% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.85% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.58% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.40% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.37% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.22% | 94.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.03% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.67% | 94.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.72% | 97.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.65% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 378602 |
| LOTUS | LTS0006123 |
| wikiData | Q105134266 |