(3R,6Z)-3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
| Internal ID | a2a17463-a782-46a1-8981-a421c7225b5f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (3R,6Z)-3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21N3O3/c1-5-18(2,3)15-12(11-8-6-7-9-13(11)20-15)10-14-16(23)22-19(4,25)17(24)21-14/h5-10,20,25H,1H2,2-4H3,(H,21,24)(H,22,23)/b14-10-/t19-/m1/s1 |
| InChI Key | KXDOFLWMYBNRGX-LMICACPXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H21N3O3 |
| Molecular Weight | 339.40 g/mol |
| Exact Mass | 339.15829154 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3R,6Z)-3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/00925010-8059-11ee-9dd3-77076d0c4b00.jpg "2D Structure of (3R,6Z)-3-hydroxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | - | 0.6142 | 61.42% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6199 | 61.99% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8854 | 88.54% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6355 | 63.55% |
| P-glycoprotein inhibitior | - | 0.7198 | 71.98% |
| P-glycoprotein substrate | - | 0.7562 | 75.62% |
| CYP3A4 substrate | + | 0.6271 | 62.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.8046 | 80.46% |
| CYP2C9 inhibition | - | 0.5330 | 53.30% |
| CYP2C19 inhibition | - | 0.6791 | 67.91% |
| CYP2D6 inhibition | - | 0.8215 | 82.15% |
| CYP1A2 inhibition | + | 0.5130 | 51.30% |
| CYP2C8 inhibition | + | 0.4434 | 44.34% |
| CYP inhibitory promiscuity | + | 0.5697 | 56.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9364 | 93.64% |
| Skin irritation | - | 0.7994 | 79.94% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6783 | 67.83% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6574 | 65.74% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5649 | 56.49% |
| Acute Oral Toxicity (c) | III | 0.5003 | 50.03% |
| Estrogen receptor binding | + | 0.8480 | 84.80% |
| Androgen receptor binding | + | 0.7311 | 73.11% |
| Thyroid receptor binding | + | 0.8028 | 80.28% |
| Glucocorticoid receptor binding | + | 0.7016 | 70.16% |
| Aromatase binding | + | 0.7552 | 75.52% |
| PPAR gamma | + | 0.8979 | 89.79% |
| Honey bee toxicity | - | 0.8104 | 81.04% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8978 | 89.78% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.70% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.28% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.28% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.53% | 94.73% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.50% | 88.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.42% | 91.49% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.30% | 92.97% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.70% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.56% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.01% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.03% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.91% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.41% | 93.99% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.30% | 92.88% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.17% | 96.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.44% | 94.23% |
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 | 163189135 |
| LOTUS | LTS0013248 |
| wikiData | Q105147285 |