6-Tridecylresorcylic acid
| Internal ID | d750f668-8df9-4b3d-92ab-fc88cff00919 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 2,4-dihydroxy-6-tridecylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(21)15-18(22)19(16)20(23)24/h14-15,21-22H,2-13H2,1H3,(H,23,24) |
| InChI Key | SGSYRRSNJWAOJZ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| 62071-09-4 |
| 6-Tdra |
| DTXSID70211121 |
| Benzoic acid, 2,4-dihydroxy-6-tridecyl-, (S)- |
| RefChem:914087 |
| DTXCID70133612 |
| 2,4-dihydroxy-6-tridecylbenzoic acid |
| Benzoic acid, 2,4-dihydroxy-6-tridecyl- |
| 6-Tridecylresorcyclic Acid |
| SCHEMBL28206687 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9617 | 96.17% |
| Caco-2 | + | 0.6631 | 66.31% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8519 | 85.19% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9411 | 94.11% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5661 | 56.61% |
| P-glycoprotein inhibitior | - | 0.7837 | 78.37% |
| P-glycoprotein substrate | - | 0.8619 | 86.19% |
| CYP3A4 substrate | - | 0.6204 | 62.04% |
| CYP2C9 substrate | - | 0.6465 | 64.65% |
| CYP2D6 substrate | - | 0.8942 | 89.42% |
| CYP3A4 inhibition | + | 0.6165 | 61.65% |
| CYP2C9 inhibition | - | 0.5782 | 57.82% |
| CYP2C19 inhibition | - | 0.5387 | 53.87% |
| CYP2D6 inhibition | - | 0.7938 | 79.38% |
| CYP1A2 inhibition | - | 0.6049 | 60.49% |
| CYP2C8 inhibition | + | 0.5116 | 51.16% |
| CYP inhibitory promiscuity | - | 0.6530 | 65.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7834 | 78.34% |
| Carcinogenicity (trinary) | Non-required | 0.7672 | 76.72% |
| Eye corrosion | - | 0.9559 | 95.59% |
| Eye irritation | + | 0.8148 | 81.48% |
| Skin irritation | + | 0.6020 | 60.20% |
| Skin corrosion | - | 0.7957 | 79.57% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7304 | 73.04% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5950 | 59.50% |
| skin sensitisation | + | 0.6491 | 64.91% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5115 | 51.15% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6220 | 62.20% |
| Acute Oral Toxicity (c) | II | 0.6126 | 61.26% |
| Estrogen receptor binding | + | 0.7802 | 78.02% |
| Androgen receptor binding | + | 0.7323 | 73.23% |
| Thyroid receptor binding | + | 0.7069 | 70.69% |
| Glucocorticoid receptor binding | + | 0.7084 | 70.84% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.9214 | 92.14% |
| Honey bee toxicity | - | 0.9901 | 99.01% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7094 | 70.94% |
| 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 | 97.13% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.58% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.29% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.00% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.04% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.59% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.05% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.95% | 97.29% |
| CHEMBL3194 | P02766 | Transthyretin | 86.33% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.60% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.30% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.72% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.40% | 96.12% |
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