3-(3,4-Dihydroxy-3-methyl-1-butynyl)-4-hydroxybenzoic acid
| Internal ID | 010a21ee-f3b0-4ed8-bfc6-7c6a430bb89c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 3-(3,4-dihydroxy-3-methylbut-1-ynyl)-4-hydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O5/c1-12(17,7-13)5-4-8-6-9(11(15)16)2-3-10(8)14/h2-3,6,13-14,17H,7H2,1H3,(H,15,16) |
| InChI Key | PHDJRAQPEZPUAN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H12O5 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9570 | 95.70% |
| Caco-2 | - | 0.7352 | 73.52% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8778 | 87.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9273 | 92.73% |
| P-glycoprotein inhibitior | - | 0.9804 | 98.04% |
| P-glycoprotein substrate | - | 0.9062 | 90.62% |
| CYP3A4 substrate | - | 0.6620 | 66.20% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.7480 | 74.80% |
| CYP2C9 inhibition | - | 0.9286 | 92.86% |
| CYP2C19 inhibition | - | 0.9467 | 94.67% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.7955 | 79.55% |
| CYP2C8 inhibition | + | 0.4655 | 46.55% |
| CYP inhibitory promiscuity | - | 0.9622 | 96.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6832 | 68.32% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | - | 0.6443 | 64.43% |
| Skin irritation | - | 0.6056 | 60.56% |
| Skin corrosion | - | 0.8551 | 85.51% |
| Ames mutagenesis | - | 0.8823 | 88.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8038 | 80.38% |
| Micronuclear | - | 0.5853 | 58.53% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5744 | 57.44% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6641 | 66.41% |
| Acute Oral Toxicity (c) | III | 0.6279 | 62.79% |
| Estrogen receptor binding | + | 0.5637 | 56.37% |
| Androgen receptor binding | + | 0.5907 | 59.07% |
| Thyroid receptor binding | + | 0.5382 | 53.82% |
| Glucocorticoid receptor binding | + | 0.8804 | 88.04% |
| Aromatase binding | + | 0.5937 | 59.37% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9778 | 97.78% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8808 | 88.08% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.89% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.56% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.80% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 88.76% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.58% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.15% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.85% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.68% | 96.09% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.08% | 95.71% |
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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| There are no matching plants. |
| PubChem | 14394294 |
| LOTUS | LTS0142583 |
| wikiData | Q105208882 |