Hamacanthin A
| Internal ID | 96032a4a-8b9c-4744-8345-0b10b6abd41f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (2S)-2,5-bis(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one |
| SMILES (Canonical) | C1C(NC(=O)C(=N1)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C=CC(=C5)Br |
| SMILES (Isomeric) | C1[C@@H](NC(=O)C(=N1)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C=CC(=C5)Br |
| InChI | InChI=1S/C20H14Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-19(20(27)26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18,23-24H,9H2,(H,26,27)/t18-/m1/s1 |
| InChI Key | LJVUNJVGWMVCQH-GOSISDBHSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H14Br2N4O |
| Molecular Weight | 486.20 g/mol |
| Exact Mass | 485.95139 g/mol |
| Topological Polar Surface Area (TPSA) | 73.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| Hamacanthin A |
| (2S)-2,5-bis(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one |
| 160098-92-0 |
| CHEMBL219456 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.6689 | 66.89% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4417 | 44.17% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9292 | 92.92% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | - | 0.4850 | 48.50% |
| P-glycoprotein substrate | - | 0.7246 | 72.46% |
| CYP3A4 substrate | + | 0.5946 | 59.46% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | + | 0.5778 | 57.78% |
| CYP2C9 inhibition | - | 0.5920 | 59.20% |
| CYP2C19 inhibition | - | 0.5456 | 54.56% |
| CYP2D6 inhibition | - | 0.7877 | 78.77% |
| CYP1A2 inhibition | + | 0.8832 | 88.32% |
| CYP2C8 inhibition | - | 0.7066 | 70.66% |
| CYP inhibitory promiscuity | + | 0.8189 | 81.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6962 | 69.62% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9827 | 98.27% |
| Skin irritation | - | 0.7621 | 76.21% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7732 | 77.32% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8727 | 87.27% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7098 | 70.98% |
| Acute Oral Toxicity (c) | III | 0.6055 | 60.55% |
| Estrogen receptor binding | + | 0.7732 | 77.32% |
| Androgen receptor binding | + | 0.7544 | 75.44% |
| Thyroid receptor binding | + | 0.6223 | 62.23% |
| Glucocorticoid receptor binding | + | 0.7385 | 73.85% |
| Aromatase binding | + | 0.6897 | 68.97% |
| PPAR gamma | + | 0.8300 | 83.00% |
| Honey bee toxicity | - | 0.8028 | 80.28% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4560 | 45.60% |
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 | 97.98% | 91.49% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 96.86% | 96.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.38% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.34% | 93.40% |
| CHEMBL240 | Q12809 | HERG | 92.09% | 89.76% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.72% | 89.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.49% | 94.45% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 86.45% | 93.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.96% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.71% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.64% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.04% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.97% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.81% | 95.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.79% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.84% | 93.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.71% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.28% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.00% | 96.39% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.04% | 88.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.54% | 96.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.05% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.00% | 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 | 3037568 |
| LOTUS | LTS0154490 |
| wikiData | Q104401540 |