(NZ)-N-[2-[5-[(1E)-3-methylbuta-1,3-dienyl]-1H-indol-3-yl]ethylidene]hydroxylamine
| Internal ID | 6cf6c035-95f4-4dc9-87af-b26c45efddb8 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (NZ)-N-[2-[5-[(1E)-3-methylbuta-1,3-dienyl]-1H-indol-3-yl]ethylidene]hydroxylamine |
| SMILES (Canonical) | CC(=C)C=CC1=CC2=C(C=C1)NC=C2CC=NO |
| SMILES (Isomeric) | CC(=C)/C=C/C1=CC2=C(C=C1)NC=C2C/C=N\O |
| InChI | InChI=1S/C15H16N2O/c1-11(2)3-4-12-5-6-15-14(9-12)13(10-16-15)7-8-17-18/h3-6,8-10,16,18H,1,7H2,2H3/b4-3+,17-8- |
| InChI Key | AXIGXWXFKXWZDN-LRZMSQBSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H16N2O |
| Molecular Weight | 240.30 g/mol |
| Exact Mass | 240.126263138 g/mol |
| Topological Polar Surface Area (TPSA) | 48.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (NZ)-N-[2-[5-[(1E)-3-methylbuta-1,3-dienyl]-1H-indol-3-yl]ethylidene]hydroxylamine](https://plantaedb.com/storage/docs/compounds/2023/11/nz-n-2-5-1e-3-methylbuta-13-dienyl-1h-indol-3-ylethylidenehydroxylamine.jpg "2D Structure of (NZ)-N-[2-[5-[(1E)-3-methylbuta-1,3-dienyl]-1H-indol-3-yl]ethylidene]hydroxylamine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9551 | 95.51% |
| Caco-2 | - | 0.5882 | 58.82% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.3848 | 38.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7374 | 73.74% |
| P-glycoprotein inhibitior | - | 0.9377 | 93.77% |
| P-glycoprotein substrate | - | 0.7144 | 71.44% |
| CYP3A4 substrate | - | 0.5375 | 53.75% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7642 | 76.42% |
| CYP3A4 inhibition | + | 0.6052 | 60.52% |
| CYP2C9 inhibition | - | 0.5220 | 52.20% |
| CYP2C19 inhibition | + | 0.6802 | 68.02% |
| CYP2D6 inhibition | - | 0.7297 | 72.97% |
| CYP1A2 inhibition | + | 0.8139 | 81.39% |
| CYP2C8 inhibition | - | 0.5931 | 59.31% |
| CYP inhibitory promiscuity | + | 0.8440 | 84.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5846 | 58.46% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.5426 | 54.26% |
| Skin irritation | - | 0.7188 | 71.88% |
| Skin corrosion | - | 0.9065 | 90.65% |
| Ames mutagenesis | - | 0.6678 | 66.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3825 | 38.25% |
| Micronuclear | + | 0.7959 | 79.59% |
| Hepatotoxicity | - | 0.6726 | 67.26% |
| skin sensitisation | - | 0.6797 | 67.97% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8319 | 83.19% |
| Acute Oral Toxicity (c) | III | 0.6336 | 63.36% |
| Estrogen receptor binding | + | 0.6910 | 69.10% |
| Androgen receptor binding | - | 0.6329 | 63.29% |
| Thyroid receptor binding | + | 0.6622 | 66.22% |
| Glucocorticoid receptor binding | + | 0.6303 | 63.03% |
| Aromatase binding | + | 0.7640 | 76.40% |
| PPAR gamma | + | 0.8729 | 87.29% |
| Honey bee toxicity | - | 0.8615 | 86.15% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8272 | 82.72% |
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 | 99.40% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.64% | 91.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.31% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.27% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.76% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.57% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.31% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 87.39% | 89.76% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.09% | 83.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.81% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.67% | 91.71% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.56% | 90.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.97% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.51% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 84.28% | 93.24% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 83.76% | 89.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.64% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.53% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.92% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.40% | 95.89% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.01% | 95.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.17% | 98.35% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.14% | 80.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86302583 |
| LOTUS | LTS0269718 |
| wikiData | Q104920575 |