Dimethyl 3-hydroxyphthalate
| Internal ID | 9ea30b7e-f3e4-4667-a498-7d924828a63b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters |
| IUPAC Name | dimethyl 3-hydroxybenzene-1,2-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O5/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3-5,11H,1-2H3 |
| InChI Key | BQGDDMMXPRJQHZ-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C10H10O5 |
| Molecular Weight | 210.18 g/mol |
| Exact Mass | 210.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 36669-02-0 |
| Dimethyl 3-hydroxybenzene-1,2-dicarboxylate |
| 1,2-dimethyl 3-hydroxybenzene-1,2-dicarboxylate |
| dimethyl 3-hydroxy-phthalate |
| 3-hydroxyphthalic acid dimethyl ester |
| dimethyl3-hydroxyphthalate |
| SCHEMBL157121 |
| DTXSID80481212 |
| STR11245 |
| MFCD22490931 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | + | 0.5080 | 50.80% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.9218 | 92.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9610 | 96.10% |
| OATP1B3 inhibitior | + | 0.9688 | 96.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9120 | 91.20% |
| P-glycoprotein inhibitior | - | 0.9398 | 93.98% |
| P-glycoprotein substrate | - | 0.9339 | 93.39% |
| CYP3A4 substrate | - | 0.6009 | 60.09% |
| CYP2C9 substrate | - | 0.6371 | 63.71% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.9590 | 95.90% |
| CYP2C9 inhibition | - | 0.9648 | 96.48% |
| CYP2C19 inhibition | - | 0.9482 | 94.82% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | - | 0.7190 | 71.90% |
| CYP inhibitory promiscuity | - | 0.9498 | 94.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6145 | 61.45% |
| Carcinogenicity (trinary) | Non-required | 0.7575 | 75.75% |
| Eye corrosion | - | 0.6004 | 60.04% |
| Eye irritation | + | 0.9816 | 98.16% |
| Skin irritation | + | 0.5399 | 53.99% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7621 | 76.21% |
| Micronuclear | + | 0.5907 | 59.07% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9258 | 92.58% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6830 | 68.30% |
| Acute Oral Toxicity (c) | II | 0.8038 | 80.38% |
| Estrogen receptor binding | + | 0.5921 | 59.21% |
| Androgen receptor binding | - | 0.7006 | 70.06% |
| Thyroid receptor binding | - | 0.6896 | 68.96% |
| Glucocorticoid receptor binding | - | 0.8005 | 80.05% |
| Aromatase binding | - | 0.7823 | 78.23% |
| PPAR gamma | - | 0.6821 | 68.21% |
| Honey bee toxicity | - | 0.9801 | 98.01% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9506 | 95.06% |
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 | 92.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.65% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.20% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.92% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.01% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.78% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12223651 |
| LOTUS | LTS0153222 |
| wikiData | Q63392173 |