(Z)-indol-3-ylacetaldoxime
| Internal ID | d82dcb65-4d12-48ed-b507-113dbef93969 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (NZ)-N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6- |
| InChI Key | ZLIGRGHTISHYNH-SDQBBNPISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H10N2O |
| Molecular Weight | 174.20 g/mol |
| Exact Mass | 174.079312947 g/mol |
| Topological Polar Surface Area (TPSA) | 48.40 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1H-Indol-3-yl)acetaldoxime |
| (1Z)-1H-indol-3-ylacetaldehyde oxime |
| (Z)-3-indoleacetaldoxime |
| (Z)-3- Indolacetaldoxim |
| (Z)-indole-3-acetaldoxime |
| (NZ)-N-[2-(1H-indol-3-yl)ethylidene]hydroxylamine |
| CHEBI:48577 |
| (Z)-indole-3-acetaldehyde oxime |
| (Z)-indol-3-ylacetaldehyde oxime |
| ZLIGRGHTISHYNH-SDQBBNPISA-N |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9456 | 94.56% |
| Caco-2 | + | 0.7651 | 76.51% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4278 | 42.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9461 | 94.61% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7813 | 78.13% |
| P-glycoprotein inhibitior | - | 0.9897 | 98.97% |
| P-glycoprotein substrate | - | 0.9549 | 95.49% |
| CYP3A4 substrate | - | 0.6258 | 62.58% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.6828 | 68.28% |
| CYP3A4 inhibition | - | 0.6153 | 61.53% |
| CYP2C9 inhibition | - | 0.6743 | 67.43% |
| CYP2C19 inhibition | + | 0.6524 | 65.24% |
| CYP2D6 inhibition | - | 0.6955 | 69.55% |
| CYP1A2 inhibition | + | 0.8457 | 84.57% |
| CYP2C8 inhibition | - | 0.7376 | 73.76% |
| CYP inhibitory promiscuity | + | 0.5697 | 56.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5858 | 58.58% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | + | 0.8997 | 89.97% |
| Skin irritation | - | 0.6782 | 67.82% |
| Skin corrosion | - | 0.9099 | 90.99% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5072 | 50.72% |
| Micronuclear | + | 0.7959 | 79.59% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.7127 | 71.27% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7659 | 76.59% |
| Acute Oral Toxicity (c) | III | 0.5935 | 59.35% |
| Estrogen receptor binding | - | 0.5672 | 56.72% |
| Androgen receptor binding | - | 0.8714 | 87.14% |
| Thyroid receptor binding | - | 0.6582 | 65.82% |
| Glucocorticoid receptor binding | - | 0.6411 | 64.11% |
| Aromatase binding | - | 0.5179 | 51.79% |
| PPAR gamma | + | 0.5825 | 58.25% |
| Honey bee toxicity | - | 0.8999 | 89.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.6455 | 64.55% |
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 | 99.01% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.08% | 94.62% |
| CHEMBL240 | Q12809 | HERG | 90.87% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.98% | 83.10% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.33% | 94.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.10% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.98% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.96% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.76% | 96.09% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 84.45% | 91.73% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.87% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.20% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.15% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.01% | 88.56% |
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 | 5459978 |
| LOTUS | LTS0160172 |
| wikiData | Q27121272 |