(E)-3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid
| Internal ID | f450de9d-2066-4c0c-9850-87b35449ce83 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | (E)-3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12N2O3/c1-20-9-2-3-10-11-6-7-16-12(4-5-14(18)19)15(11)17-13(10)8-9/h2-8,17H,1H3,(H,18,19)/b5-4+ |
| InChI Key | FOUMUZPVQDJJBA-SNAWJCMRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H12N2O3 |
| Molecular Weight | 268.27 g/mol |
| Exact Mass | 268.08479225 g/mol |
| Topological Polar Surface Area (TPSA) | 75.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (E)-3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e-3-7-methoxy-9h-pyrido34-bindol-1-ylprop-2-enoic-acid.jpg "2D Structure of (E)-3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | - | 0.5722 | 57.22% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7643 | 76.43% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9306 | 93.06% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6293 | 62.93% |
| P-glycoprotein inhibitior | - | 0.9143 | 91.43% |
| P-glycoprotein substrate | - | 0.6907 | 69.07% |
| CYP3A4 substrate | + | 0.5309 | 53.09% |
| CYP2C9 substrate | - | 0.8051 | 80.51% |
| CYP2D6 substrate | - | 0.8600 | 86.00% |
| CYP3A4 inhibition | - | 0.5334 | 53.34% |
| CYP2C9 inhibition | - | 0.7624 | 76.24% |
| CYP2C19 inhibition | - | 0.6911 | 69.11% |
| CYP2D6 inhibition | - | 0.6482 | 64.82% |
| CYP1A2 inhibition | + | 0.7901 | 79.01% |
| CYP2C8 inhibition | + | 0.6815 | 68.15% |
| CYP inhibitory promiscuity | + | 0.5788 | 57.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9723 | 97.23% |
| Carcinogenicity (trinary) | Non-required | 0.3700 | 37.00% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.7187 | 71.87% |
| Skin irritation | - | 0.8534 | 85.34% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8099 | 80.99% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5487 | 54.87% |
| skin sensitisation | - | 0.9189 | 91.89% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.9013 | 90.13% |
| Acute Oral Toxicity (c) | III | 0.5504 | 55.04% |
| Estrogen receptor binding | + | 0.9197 | 91.97% |
| Androgen receptor binding | + | 0.8837 | 88.37% |
| Thyroid receptor binding | + | 0.6695 | 66.95% |
| Glucocorticoid receptor binding | + | 0.9212 | 92.12% |
| Aromatase binding | + | 0.8501 | 85.01% |
| PPAR gamma | + | 0.8071 | 80.71% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.6620 | 66.20% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.65% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 94.20% | 93.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.52% | 96.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 92.92% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.71% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.96% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.04% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.15% | 91.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.03% | 94.80% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.04% | 86.92% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.37% | 93.31% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.09% | 94.08% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.96% | 85.30% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.92% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.83% | 89.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.39% | 97.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.13% | 94.97% |
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 | 132933119 |
| LOTUS | LTS0144702 |
| wikiData | Q104998960 |