Dihydroneochinulin B
| Internal ID | 20d3587b-4bb3-405e-b973-82ab2a07e7ed |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (3S)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylidenepiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-9,15,21H,1-2,10H2,3-4H3,(H,20,24)(H,22,23)/t15-/m0/s1 |
| InChI Key | KEETUKMQVSFVNW-HNNXBMFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H21N3O2 |
| Molecular Weight | 323.40 g/mol |
| Exact Mass | 323.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.6946 | 69.46% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7256 | 72.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7946 | 79.46% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7899 | 78.99% |
| BSEP inhibitior | + | 0.6929 | 69.29% |
| P-glycoprotein inhibitior | - | 0.7587 | 75.87% |
| P-glycoprotein substrate | - | 0.5074 | 50.74% |
| CYP3A4 substrate | + | 0.6371 | 63.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | + | 0.5212 | 52.12% |
| CYP2C9 inhibition | - | 0.5800 | 58.00% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7945 | 79.45% |
| CYP1A2 inhibition | - | 0.5770 | 57.70% |
| CYP2C8 inhibition | + | 0.5961 | 59.61% |
| CYP inhibitory promiscuity | + | 0.8447 | 84.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5464 | 54.64% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9878 | 98.78% |
| Skin irritation | - | 0.7942 | 79.42% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4331 | 43.31% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5335 | 53.35% |
| skin sensitisation | - | 0.8333 | 83.33% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5792 | 57.92% |
| Acute Oral Toxicity (c) | III | 0.5134 | 51.34% |
| Estrogen receptor binding | + | 0.7945 | 79.45% |
| Androgen receptor binding | + | 0.5402 | 54.02% |
| Thyroid receptor binding | + | 0.6797 | 67.97% |
| Glucocorticoid receptor binding | + | 0.6512 | 65.12% |
| Aromatase binding | + | 0.6283 | 62.83% |
| PPAR gamma | + | 0.8686 | 86.86% |
| Honey bee toxicity | - | 0.7787 | 77.87% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9044 | 90.44% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.17% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.31% | 97.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.47% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.53% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.49% | 92.97% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.34% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.19% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.65% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.71% | 94.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.65% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.56% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.39% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.36% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.88% | 99.23% |
| CHEMBL240 | Q12809 | HERG | 80.69% | 89.76% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.48% | 81.14% |
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 | 139588581 |
| LOTUS | LTS0128121 |
| wikiData | Q105139924 |