1-Ethyl-beta-carboline-3-carboxylic acid
| Internal ID | 2281af96-edf3-4ba6-94ed-c3dc06e219a4 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-ethyl-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| SMILES (Canonical) | CCC1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2 |
| SMILES (Isomeric) | CCC1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2 |
| InChI | InChI=1S/C14H12N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-7,16H,2H2,1H3,(H,17,18) |
| InChI Key | DAPZVPLVUVKDIF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H12N2O2 |
| Molecular Weight | 240.26 g/mol |
| Exact Mass | 240.089877630 g/mol |
| Topological Polar Surface Area (TPSA) | 66.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SCHEMBL2216994 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6586 | 65.86% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6536 | 65.36% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8846 | 88.46% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7817 | 78.17% |
| BSEP inhibitior | + | 0.6341 | 63.41% |
| P-glycoprotein inhibitior | - | 0.9361 | 93.61% |
| P-glycoprotein substrate | - | 0.8187 | 81.87% |
| CYP3A4 substrate | - | 0.5742 | 57.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.7738 | 77.38% |
| CYP2C9 inhibition | - | 0.8424 | 84.24% |
| CYP2C19 inhibition | - | 0.7999 | 79.99% |
| CYP2D6 inhibition | - | 0.8412 | 84.12% |
| CYP1A2 inhibition | - | 0.5426 | 54.26% |
| CYP2C8 inhibition | + | 0.5518 | 55.18% |
| CYP inhibitory promiscuity | - | 0.7586 | 75.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8530 | 85.30% |
| Carcinogenicity (trinary) | Non-required | 0.7547 | 75.47% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | + | 0.5576 | 55.76% |
| Skin irritation | - | 0.7567 | 75.67% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7453 | 74.53% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.9008 | 90.08% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7667 | 76.67% |
| Acute Oral Toxicity (c) | III | 0.5833 | 58.33% |
| Estrogen receptor binding | + | 0.8687 | 86.87% |
| Androgen receptor binding | + | 0.6776 | 67.76% |
| Thyroid receptor binding | - | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | + | 0.7695 | 76.95% |
| Aromatase binding | + | 0.7425 | 74.25% |
| PPAR gamma | + | 0.7371 | 73.71% |
| Honey bee toxicity | - | 0.9642 | 96.42% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.5446 | 54.46% |
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 | 94.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.22% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.74% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.81% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.07% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.49% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.27% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13192929 |
| LOTUS | LTS0026254 |
| wikiData | Q77625321 |