4,6-dihydroxy-2-[(1R)-1-hydroxy-2-oxopropyl]-3-methoxybenzoic acid
| Internal ID | 353bc616-e276-46b1-b62a-85a62077b316 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | 4,6-dihydroxy-2-[(1R)-1-hydroxy-2-oxopropyl]-3-methoxybenzoic acid |
| SMILES (Canonical) | CC(=O)C(C1=C(C(=CC(=C1OC)O)O)C(=O)O)O |
| SMILES (Isomeric) | CC(=O)[C@@H](C1=C(C(=CC(=C1OC)O)O)C(=O)O)O |
| InChI | InChI=1S/C11H12O7/c1-4(12)9(15)8-7(11(16)17)5(13)3-6(14)10(8)18-2/h3,9,13-15H,1-2H3,(H,16,17)/t9-/m0/s1 |
| InChI Key | NLIPVYOXJIPBAE-VIFPVBQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H12O7 |
| Molecular Weight | 256.21 g/mol |
| Exact Mass | 256.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4,6-dihydroxy-2-[(1R)-1-hydroxy-2-oxopropyl]-3-methoxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/46-dihydroxy-2-1r-1-hydroxy-2-oxopropyl-3-methoxybenzoic-acid.jpg "2D Structure of 4,6-dihydroxy-2-[(1R)-1-hydroxy-2-oxopropyl]-3-methoxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8821 | 88.21% |
| Caco-2 | - | 0.8392 | 83.92% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7869 | 78.69% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9055 | 90.55% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9433 | 94.33% |
| P-glycoprotein inhibitior | - | 0.9367 | 93.67% |
| P-glycoprotein substrate | - | 0.9432 | 94.32% |
| CYP3A4 substrate | - | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 0.7993 | 79.93% |
| CYP2D6 substrate | - | 0.8554 | 85.54% |
| CYP3A4 inhibition | - | 0.9330 | 93.30% |
| CYP2C9 inhibition | - | 0.8096 | 80.96% |
| CYP2C19 inhibition | - | 0.9030 | 90.30% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | - | 0.9143 | 91.43% |
| CYP2C8 inhibition | - | 0.9224 | 92.24% |
| CYP inhibitory promiscuity | - | 0.9222 | 92.22% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7448 | 74.48% |
| Carcinogenicity (trinary) | Non-required | 0.7787 | 77.87% |
| Eye corrosion | - | 0.7844 | 78.44% |
| Eye irritation | + | 0.7385 | 73.85% |
| Skin irritation | + | 0.5070 | 50.70% |
| Skin corrosion | - | 0.8518 | 85.18% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7362 | 73.62% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5949 | 59.49% |
| skin sensitisation | - | 0.7767 | 77.67% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6467 | 64.67% |
| Acute Oral Toxicity (c) | II | 0.4927 | 49.27% |
| Estrogen receptor binding | + | 0.5523 | 55.23% |
| Androgen receptor binding | - | 0.6561 | 65.61% |
| Thyroid receptor binding | - | 0.6956 | 69.56% |
| Glucocorticoid receptor binding | + | 0.6945 | 69.45% |
| Aromatase binding | - | 0.8727 | 87.27% |
| PPAR gamma | - | 0.7302 | 73.02% |
| Honey bee toxicity | - | 0.9104 | 91.04% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9185 | 91.85% |
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 | 95.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.47% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.37% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.10% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.41% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.93% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.99% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.98% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.72% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.13% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.94% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.67% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.39% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162976788 |
| LOTUS | LTS0055062 |
| wikiData | Q105181356 |