Rac-4,6-dihydroxy-2-(2-oxoheptadecyl) benzoic acid
| Internal ID | 2d7790f7-d853-4291-ba6f-c693ebeada95 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 2,4-dihydroxy-6-(2-oxoheptadecyl)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)16-19-17-21(26)18-22(27)23(19)24(28)29/h17-18,26-27H,2-16H2,1H3,(H,28,29) |
| InChI Key | YHXOHSGQSCWMJB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 6.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9340 | 93.40% |
| Caco-2 | - | 0.5966 | 59.66% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8958 | 89.58% |
| OATP2B1 inhibitior | - | 0.5721 | 57.21% |
| OATP1B1 inhibitior | + | 0.9286 | 92.86% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6432 | 64.32% |
| P-glycoprotein inhibitior | - | 0.6099 | 60.99% |
| P-glycoprotein substrate | - | 0.8536 | 85.36% |
| CYP3A4 substrate | - | 0.6134 | 61.34% |
| CYP2C9 substrate | + | 0.5701 | 57.01% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | + | 0.6661 | 66.61% |
| CYP2C9 inhibition | - | 0.7465 | 74.65% |
| CYP2C19 inhibition | - | 0.6929 | 69.29% |
| CYP2D6 inhibition | - | 0.8230 | 82.30% |
| CYP1A2 inhibition | - | 0.6933 | 69.33% |
| CYP2C8 inhibition | + | 0.5795 | 57.95% |
| CYP inhibitory promiscuity | - | 0.8730 | 87.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8134 | 81.34% |
| Carcinogenicity (trinary) | Non-required | 0.7723 | 77.23% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | + | 0.8131 | 81.31% |
| Skin irritation | + | 0.4919 | 49.19% |
| Skin corrosion | - | 0.8147 | 81.47% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4334 | 43.34% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.6292 | 62.92% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5049 | 50.49% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5650 | 56.50% |
| Acute Oral Toxicity (c) | II | 0.4976 | 49.76% |
| Estrogen receptor binding | + | 0.7124 | 71.24% |
| Androgen receptor binding | + | 0.6549 | 65.49% |
| Thyroid receptor binding | - | 0.5281 | 52.81% |
| Glucocorticoid receptor binding | + | 0.5473 | 54.73% |
| Aromatase binding | - | 0.6252 | 62.52% |
| PPAR gamma | + | 0.8207 | 82.07% |
| Honey bee toxicity | - | 0.9828 | 98.28% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7660 | 76.60% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 97.03% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.48% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.11% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.71% | 89.63% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.53% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.00% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.38% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 84.38% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.88% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.32% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.88% | 97.29% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.61% | 94.42% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.01% | 93.56% |
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 | 11463902 |
| LOTUS | LTS0175573 |
| wikiData | Q105348654 |