2-Hydroxy-6-[[2-(hydroxymethyl)phenyl]methylimino]-2,5-dimethylcyclohex-4-ene-1,3-dione
| Internal ID | 042f58e5-b2b5-4823-820d-26ff06ef5bde |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | 2-hydroxy-6-[[2-(hydroxymethyl)phenyl]methylimino]-2,5-dimethylcyclohex-4-ene-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17NO4/c1-10-7-13(19)16(2,21)15(20)14(10)17-8-11-5-3-4-6-12(11)9-18/h3-7,18,21H,8-9H2,1-2H3 |
| InChI Key | ZYTUOAHIYZBOHX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H17NO4 |
| Molecular Weight | 287.31 g/mol |
| Exact Mass | 287.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-6-[[2-(hydroxymethyl)phenyl]methylimino]-2,5-dimethylcyclohex-4-ene-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-6-2-hydroxymethylphenylmethylimino-25-dimethylcyclohex-4-ene-13-dione.jpg "2D Structure of 2-Hydroxy-6-[[2-(hydroxymethyl)phenyl]methylimino]-2,5-dimethylcyclohex-4-ene-1,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7458 | 74.58% |
| Caco-2 | + | 0.6338 | 63.38% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8119 | 81.19% |
| OATP2B1 inhibitior | - | 0.7117 | 71.17% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7162 | 71.62% |
| P-glycoprotein inhibitior | - | 0.9367 | 93.67% |
| P-glycoprotein substrate | - | 0.8569 | 85.69% |
| CYP3A4 substrate | + | 0.5647 | 56.47% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | - | 0.7709 | 77.09% |
| CYP2C9 inhibition | - | 0.7632 | 76.32% |
| CYP2C19 inhibition | - | 0.6945 | 69.45% |
| CYP2D6 inhibition | - | 0.7877 | 78.77% |
| CYP1A2 inhibition | - | 0.6668 | 66.68% |
| CYP2C8 inhibition | - | 0.7973 | 79.73% |
| CYP inhibitory promiscuity | - | 0.5275 | 52.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6766 | 67.66% |
| Carcinogenicity (trinary) | Non-required | 0.5964 | 59.64% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.7526 | 75.26% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | + | 0.7146 | 71.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4413 | 44.13% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | - | 0.7406 | 74.06% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7507 | 75.07% |
| Acute Oral Toxicity (c) | III | 0.6659 | 66.59% |
| Estrogen receptor binding | + | 0.6005 | 60.05% |
| Androgen receptor binding | - | 0.5132 | 51.32% |
| Thyroid receptor binding | - | 0.6533 | 65.33% |
| Glucocorticoid receptor binding | + | 0.7275 | 72.75% |
| Aromatase binding | + | 0.5954 | 59.54% |
| PPAR gamma | + | 0.5644 | 56.44% |
| Honey bee toxicity | - | 0.9230 | 92.30% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9519 | 95.19% |
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 | 98.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.95% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.00% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.80% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.24% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.16% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.33% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.41% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163023719 |
| LOTUS | LTS0205013 |
| wikiData | Q104202939 |