Colletopiperazine
| Internal ID | 407c0adb-573e-45b6-ba59-ea882ea001a1 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | (3R)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3-methylsulfanyl-10,10a-dihydropyrazino[1,2-a]indole-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16N2O4S/c1-15-12(19)9-6-8-4-3-5-10(18)11(8)16(9)13(20)14(15,7-17)21-2/h3-5,9,17-18H,6-7H2,1-2H3/t9?,14-/m1/s1 |
| InChI Key | HLTTVBPDCRSKFJ-IWSPRGBSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H16N2O4S |
| Molecular Weight | 308.35 g/mol |
| Exact Mass | 308.08307817 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4854 | 48.54% |
| Caco-2 | + | 0.7407 | 74.07% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6253 | 62.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8649 | 86.49% |
| BSEP inhibitior | - | 0.8149 | 81.49% |
| P-glycoprotein inhibitior | - | 0.9705 | 97.05% |
| P-glycoprotein substrate | - | 0.6011 | 60.11% |
| CYP3A4 substrate | + | 0.6252 | 62.52% |
| CYP2C9 substrate | - | 0.8096 | 80.96% |
| CYP2D6 substrate | - | 0.7951 | 79.51% |
| CYP3A4 inhibition | - | 0.8235 | 82.35% |
| CYP2C9 inhibition | - | 0.5582 | 55.82% |
| CYP2C19 inhibition | - | 0.6422 | 64.22% |
| CYP2D6 inhibition | - | 0.8487 | 84.87% |
| CYP1A2 inhibition | - | 0.7403 | 74.03% |
| CYP2C8 inhibition | - | 0.9115 | 91.15% |
| CYP inhibitory promiscuity | + | 0.5254 | 52.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6145 | 61.45% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9743 | 97.43% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5974 | 59.74% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5241 | 52.41% |
| skin sensitisation | - | 0.8583 | 85.83% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6499 | 64.99% |
| Acute Oral Toxicity (c) | III | 0.6139 | 61.39% |
| Estrogen receptor binding | - | 0.5546 | 55.46% |
| Androgen receptor binding | + | 0.7299 | 72.99% |
| Thyroid receptor binding | - | 0.5264 | 52.64% |
| Glucocorticoid receptor binding | + | 0.6421 | 64.21% |
| Aromatase binding | - | 0.4869 | 48.69% |
| PPAR gamma | + | 0.6190 | 61.90% |
| Honey bee toxicity | - | 0.9288 | 92.88% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8289 | 82.89% |
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 | 98.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.81% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.06% | 95.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.80% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.63% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.66% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.93% | 93.40% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.39% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.92% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.85% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.20% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585799 |
| LOTUS | LTS0075746 |
| wikiData | Q77492035 |