2,4-Dihydroxy-6-(12-sulfooxyheptadecyl)benzoic acid
| Internal ID | fac7cfe7-8fd2-42f7-a3c4-55a658b5cc0b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 2,4-dihydroxy-6-(12-sulfooxyheptadecyl)benzoic acid |
| SMILES (Canonical) | CCCCCC(CCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O)OS(=O)(=O)O |
| SMILES (Isomeric) | CCCCCC(CCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O)OS(=O)(=O)O |
| InChI | InChI=1S/C24H40O8S/c1-2-3-11-15-21(32-33(29,30)31)16-13-10-8-6-4-5-7-9-12-14-19-17-20(25)18-22(26)23(19)24(27)28/h17-18,21,25-26H,2-16H2,1H3,(H,27,28)(H,29,30,31) |
| InChI Key | KFMWPCQMXUAMMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O8S |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.24438940 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8776 | 87.76% |
| Caco-2 | - | 0.7158 | 71.58% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6453 | 64.53% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9347 | 93.47% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.6457 | 64.57% |
| P-glycoprotein substrate | - | 0.6946 | 69.46% |
| CYP3A4 substrate | + | 0.5394 | 53.94% |
| CYP2C9 substrate | - | 0.6267 | 62.67% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.9333 | 93.33% |
| CYP2C9 inhibition | - | 0.8159 | 81.59% |
| CYP2C19 inhibition | - | 0.7704 | 77.04% |
| CYP2D6 inhibition | - | 0.8795 | 87.95% |
| CYP1A2 inhibition | - | 0.7792 | 77.92% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8940 | 89.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5916 | 59.16% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9406 | 94.06% |
| Eye irritation | - | 0.6639 | 66.39% |
| Skin irritation | - | 0.6993 | 69.93% |
| Skin corrosion | - | 0.6695 | 66.95% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4361 | 43.61% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5249 | 52.49% |
| skin sensitisation | + | 0.5283 | 52.83% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5294 | 52.94% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5500 | 55.00% |
| Acute Oral Toxicity (c) | III | 0.7084 | 70.84% |
| Estrogen receptor binding | + | 0.8285 | 82.85% |
| Androgen receptor binding | + | 0.7864 | 78.64% |
| Thyroid receptor binding | - | 0.5440 | 54.40% |
| Glucocorticoid receptor binding | - | 0.4746 | 47.46% |
| Aromatase binding | - | 0.4896 | 48.96% |
| PPAR gamma | + | 0.6278 | 62.78% |
| Honey bee toxicity | - | 0.9296 | 92.96% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6498 | 64.98% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.04% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.43% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.11% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.59% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.82% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.69% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.48% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.32% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.54% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.20% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.02% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 85.99% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.85% | 97.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.30% | 94.42% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.81% | 96.12% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.25% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.18% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.96% | 93.31% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.85% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.53% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.17% | 85.31% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.08% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814204 |
| LOTUS | LTS0048067 |
| wikiData | Q104170246 |