1-[3-[3-(1-carboxyethylcarbamoyl)-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid
| Internal ID | 5e881f37-c097-4de1-8c80-defc41a82957 |
| Taxonomy | Alkaloids and derivatives > Harmala alkaloids |
| IUPAC Name | 1-[3-[3-(1-carboxyethylcarbamoyl)-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24N4O6/c1-12(22(30)31)24-21(29)17-11-14-13-5-2-3-6-15(13)26-20(14)16(25-17)8-9-19(28)27-10-4-7-18(27)23(32)33/h2-3,5-6,11-12,18,26H,4,7-10H2,1H3,(H,24,29)(H,30,31)(H,32,33) |
| InChI Key | HHGYUEIUEHPFEK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24N4O6 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.16958450 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 1-[3-[3-(1-carboxyethylcarbamoyl)-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1-3-3-1-carboxyethylcarbamoyl-9h-pyrido34-bindol-1-ylpropanoylpyrrolidine-2-carboxylic-acid.jpg "2D Structure of 1-[3-[3-(1-carboxyethylcarbamoyl)-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4588 | 45.88% |
| Caco-2 | - | 0.9348 | 93.48% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9015 | 90.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8657 | 86.57% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9609 | 96.09% |
| OCT2 inhibitior | - | 0.8612 | 86.12% |
| BSEP inhibitior | + | 0.9026 | 90.26% |
| P-glycoprotein inhibitior | - | 0.4468 | 44.68% |
| P-glycoprotein substrate | + | 0.7208 | 72.08% |
| CYP3A4 substrate | + | 0.6774 | 67.74% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.8814 | 88.14% |
| CYP2C9 inhibition | - | 0.7390 | 73.90% |
| CYP2C19 inhibition | - | 0.7822 | 78.22% |
| CYP2D6 inhibition | - | 0.9761 | 97.61% |
| CYP1A2 inhibition | - | 0.9506 | 95.06% |
| CYP2C8 inhibition | - | 0.6269 | 62.69% |
| CYP inhibitory promiscuity | - | 0.7968 | 79.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6998 | 69.98% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.9815 | 98.15% |
| Skin irritation | - | 0.8082 | 80.82% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4950 | 49.50% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7552 | 75.52% |
| skin sensitisation | - | 0.9283 | 92.83% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9115 | 91.15% |
| Acute Oral Toxicity (c) | III | 0.6666 | 66.66% |
| Estrogen receptor binding | + | 0.5570 | 55.70% |
| Androgen receptor binding | + | 0.6557 | 65.57% |
| Thyroid receptor binding | + | 0.5162 | 51.62% |
| Glucocorticoid receptor binding | - | 0.4678 | 46.78% |
| Aromatase binding | + | 0.5213 | 52.13% |
| PPAR gamma | - | 0.4922 | 49.22% |
| Honey bee toxicity | - | 0.8500 | 85.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8652 | 86.52% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.09% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.19% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.58% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.91% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.78% | 98.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.86% | 99.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.35% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.65% | 93.03% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.31% | 90.71% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 86.22% | 97.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.67% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.50% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.50% | 99.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.07% | 97.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.77% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.32% | 97.50% |
| CHEMBL240 | Q12809 | HERG | 83.95% | 89.76% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 83.94% | 97.50% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.58% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.75% | 90.71% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.61% | 98.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.30% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.23% | 97.09% |
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 | 78119510 |
| LOTUS | LTS0011629 |
| wikiData | Q104167854 |