Methyl 2-(hydroxymethyl)-4,6-dimethoxybenzoate
| Internal ID | f53bb4dd-2fae-4f26-a7c8-e38aacb60c9f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | methyl 2-(hydroxymethyl)-4,6-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O5/c1-14-8-4-7(6-12)10(11(13)16-3)9(5-8)15-2/h4-5,12H,6H2,1-3H3 |
| InChI Key | DAXAJRFIWMHFIP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C11H14O5 |
| Molecular Weight | 226.23 g/mol |
| Exact Mass | 226.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.6990 | 69.90% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9052 | 90.52% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9593 | 95.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9485 | 94.85% |
| P-glycoprotein inhibitior | - | 0.9388 | 93.88% |
| P-glycoprotein substrate | - | 0.8897 | 88.97% |
| CYP3A4 substrate | - | 0.5724 | 57.24% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8333 | 83.33% |
| CYP3A4 inhibition | - | 0.8726 | 87.26% |
| CYP2C9 inhibition | - | 0.9662 | 96.62% |
| CYP2C19 inhibition | - | 0.8575 | 85.75% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.7884 | 78.84% |
| CYP2C8 inhibition | - | 0.6939 | 69.39% |
| CYP inhibitory promiscuity | - | 0.8321 | 83.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6592 | 65.92% |
| Carcinogenicity (trinary) | Non-required | 0.7759 | 77.59% |
| Eye corrosion | - | 0.8960 | 89.60% |
| Eye irritation | + | 0.9313 | 93.13% |
| Skin irritation | - | 0.6419 | 64.19% |
| Skin corrosion | - | 0.9878 | 98.78% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7078 | 70.78% |
| Micronuclear | - | 0.6819 | 68.19% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.7943 | 79.43% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5947 | 59.47% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5364 | 53.64% |
| Acute Oral Toxicity (c) | III | 0.5476 | 54.76% |
| Estrogen receptor binding | - | 0.5299 | 52.99% |
| Androgen receptor binding | - | 0.6039 | 60.39% |
| Thyroid receptor binding | - | 0.5830 | 58.30% |
| Glucocorticoid receptor binding | - | 0.6955 | 69.55% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5135 | 51.35% |
| Honey bee toxicity | - | 0.9257 | 92.57% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8532 | 85.32% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.15% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.37% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.35% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.14% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.75% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.17% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.16% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.63% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.56% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.50% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.42% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.34% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.28% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162975970 |
| LOTUS | LTS0195719 |
| wikiData | Q104974083 |