2,4-Dihydroxy-6-propylbenzoic acid
| Internal ID | 16c77a4e-8060-45c1-857a-5ed9aabc7254 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 2,4-dihydroxy-6-propylbenzoic acid |
| SMILES (Canonical) | CCCC1=C(C(=CC(=C1)O)O)C(=O)O |
| SMILES (Isomeric) | CCCC1=C(C(=CC(=C1)O)O)C(=O)O |
| InChI | InChI=1S/C10H12O4/c1-2-3-6-4-7(11)5-8(12)9(6)10(13)14/h4-5,11-12H,2-3H2,1H3,(H,13,14) |
| InChI Key | RIVVNGIVVYEIRS-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 4707-50-0 |
| DIVARIC ACID |
| CHEMBL3770020 |
| Divarinic Acid |
| Benzoic acid, 2,4-dihydroxy-6-propyl- |
| SCHEMBL2559667 |
| DTXSID20197022 |
| CHEBI:144145 |
| RIVVNGIVVYEIRS-UHFFFAOYSA-N |
| BDBM50268485 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9217 | 92.17% |
| Caco-2 | + | 0.8312 | 83.12% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8699 | 86.99% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9330 | 93.30% |
| OATP1B3 inhibitior | + | 0.9733 | 97.33% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9451 | 94.51% |
| P-glycoprotein inhibitior | - | 0.9688 | 96.88% |
| P-glycoprotein substrate | - | 0.9327 | 93.27% |
| CYP3A4 substrate | - | 0.7130 | 71.30% |
| CYP2C9 substrate | - | 0.6465 | 64.65% |
| CYP2D6 substrate | - | 0.8942 | 89.42% |
| CYP3A4 inhibition | - | 0.6301 | 63.01% |
| CYP2C9 inhibition | + | 0.6551 | 65.51% |
| CYP2C19 inhibition | + | 0.5346 | 53.46% |
| CYP2D6 inhibition | - | 0.8458 | 84.58% |
| CYP1A2 inhibition | - | 0.5522 | 55.22% |
| CYP2C8 inhibition | - | 0.6652 | 66.52% |
| CYP inhibitory promiscuity | - | 0.6576 | 65.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7434 | 74.34% |
| Carcinogenicity (trinary) | Non-required | 0.7629 | 76.29% |
| Eye corrosion | - | 0.8956 | 89.56% |
| Eye irritation | + | 0.9765 | 97.65% |
| Skin irritation | + | 0.5876 | 58.76% |
| Skin corrosion | - | 0.6876 | 68.76% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6387 | 63.87% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.5806 | 58.06% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5794 | 57.94% |
| Acute Oral Toxicity (c) | II | 0.5292 | 52.92% |
| Estrogen receptor binding | + | 0.5395 | 53.95% |
| Androgen receptor binding | - | 0.5113 | 51.13% |
| Thyroid receptor binding | - | 0.7616 | 76.16% |
| Glucocorticoid receptor binding | - | 0.5531 | 55.31% |
| Aromatase binding | - | 0.7828 | 78.28% |
| PPAR gamma | - | 0.5274 | 52.74% |
| Honey bee toxicity | - | 0.9827 | 98.27% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9700 | 97.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.40% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.34% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 86.49% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.24% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.05% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.73% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.39% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.48% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.74% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.09% | 96.12% |
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 | 20834 |
| LOTUS | LTS0153326 |
| wikiData | Q83070002 |