Cryptoechinuline A
| Internal ID | 93977da6-fdad-4444-a152-39b3b68f7f1a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-11-10-16(9-8-14(2)3)12-19(17)26-21/h7-8,10-13,26H,1,4,9H2,2-3,5-6H3,(H,25,29)(H,27,28)/b20-13- |
| InChI Key | WXWNIBJUIDHOOC-MOSHPQCFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C24H27N3O2 |
| Molecular Weight | 389.50 g/mol |
| Exact Mass | 389.21032711 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Cryptoechinuline A |
| Neoechinuline C |
| Cryptoechinulin-a |
| Cryptoechinulin A |
| 55179-54-9 |
| X3GI5U3718 |
| Alkaloid E 8, from aspergillus amstelodami |
| (3Z)-3-((2-(1,1-Dimethyl-2-propen-1-yl)-6-(3-methyl-2-buten-1-yl)-1H-indol-3-yl)methylene)-6-methylene-2,5-piperazinedione |
| 2,5-Piperazinedione, 3-((2-(1,1-dimethyl-2-propen-1-yl)-6-(3-methyl-2-buten-1-yl)-1H-indol-3-yl)methylene)-6-methylene-, (3Z)- |
| UNII-X3GI5U3718 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.8055 | 80.55% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6889 | 68.89% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9270 | 92.70% |
| P-glycoprotein inhibitior | + | 0.6870 | 68.70% |
| P-glycoprotein substrate | - | 0.5352 | 53.52% |
| CYP3A4 substrate | + | 0.5803 | 58.03% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8614 | 86.14% |
| CYP3A4 inhibition | + | 0.6204 | 62.04% |
| CYP2C9 inhibition | + | 0.6380 | 63.80% |
| CYP2C19 inhibition | + | 0.5246 | 52.46% |
| CYP2D6 inhibition | - | 0.8155 | 81.55% |
| CYP1A2 inhibition | + | 0.6568 | 65.68% |
| CYP2C8 inhibition | + | 0.4597 | 45.97% |
| CYP inhibitory promiscuity | + | 0.9198 | 91.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6056 | 60.56% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8585 | 85.85% |
| Skin irritation | - | 0.7921 | 79.21% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5252 | 52.52% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8134 | 81.34% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8139 | 81.39% |
| Acute Oral Toxicity (c) | III | 0.5221 | 52.21% |
| Estrogen receptor binding | + | 0.8624 | 86.24% |
| Androgen receptor binding | + | 0.6431 | 64.31% |
| Thyroid receptor binding | + | 0.7509 | 75.09% |
| Glucocorticoid receptor binding | + | 0.6260 | 62.60% |
| Aromatase binding | + | 0.6853 | 68.53% |
| PPAR gamma | + | 0.8154 | 81.54% |
| Honey bee toxicity | - | 0.7275 | 72.75% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.23% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.32% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.12% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.34% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.33% | 94.73% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 86.12% | 97.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.94% | 96.90% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.00% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.52% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.61% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.25% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23425628 |
| LOTUS | LTS0126191 |
| wikiData | Q27896934 |