2-hydroxy-3,6-dimethyl-N-(4,5,6-trihydroxy-4-methyloxan-3-yl)benzamide
| Internal ID | 8ac28791-bfec-4548-bd29-b786331a57db |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Xylenes > Xylenols > p-Xylenols |
| IUPAC Name | 2-hydroxy-3,6-dimethyl-N-(4,5,6-trihydroxy-4-methyloxan-3-yl)benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21NO6/c1-7-4-5-8(2)11(17)10(7)13(19)16-9-6-22-14(20)12(18)15(9,3)21/h4-5,9,12,14,17-18,20-21H,6H2,1-3H3,(H,16,19) |
| InChI Key | YYBCSCMQEFMEBB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21NO6 |
| Molecular Weight | 311.33 g/mol |
| Exact Mass | 311.13688739 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5317 | 53.17% |
| Caco-2 | - | 0.6475 | 64.75% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4498 | 44.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8855 | 88.55% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8896 | 88.96% |
| P-glycoprotein inhibitior | - | 0.9346 | 93.46% |
| P-glycoprotein substrate | - | 0.6566 | 65.66% |
| CYP3A4 substrate | + | 0.6020 | 60.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | - | 0.9119 | 91.19% |
| CYP2C9 inhibition | - | 0.8482 | 84.82% |
| CYP2C19 inhibition | - | 0.8709 | 87.09% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.8093 | 80.93% |
| CYP2C8 inhibition | - | 0.7390 | 73.90% |
| CYP inhibitory promiscuity | - | 0.7835 | 78.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7093 | 70.93% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | + | 0.5530 | 55.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6031 | 60.31% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6069 | 60.69% |
| skin sensitisation | - | 0.8353 | 83.53% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7786 | 77.86% |
| Acute Oral Toxicity (c) | III | 0.6303 | 63.03% |
| Estrogen receptor binding | + | 0.8514 | 85.14% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6477 | 64.77% |
| Glucocorticoid receptor binding | + | 0.6197 | 61.97% |
| Aromatase binding | + | 0.6399 | 63.99% |
| PPAR gamma | + | 0.6928 | 69.28% |
| Honey bee toxicity | - | 0.9575 | 95.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7040 | 70.40% |
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 | 96.02% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.55% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.27% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.39% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.65% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.42% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.40% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.66% | 89.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.85% | 93.56% |
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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| PubChem | 163062489 |
| LOTUS | LTS0221530 |
| wikiData | Q104202183 |