(R)-2-hydroxy-6-(14-hydroxypentadecyl)benzoic acid
| Internal ID | cab2d9c2-bcd4-4844-9f31-ccdbdc2b946b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 2-hydroxy-6-[(14R)-14-hydroxypentadecyl]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O4/c1-18(23)14-11-9-7-5-3-2-4-6-8-10-12-15-19-16-13-17-20(24)21(19)22(25)26/h13,16-18,23-24H,2-12,14-15H2,1H3,(H,25,26)/t18-/m1/s1 |
| InChI Key | RADCIILJHZXQTQ-GOSISDBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| 2-hydroxy-6-[(14R)-14-hydroxypentadecyl]benzoic acid |
| 2-Hydroxy-6-((14R)-14-hydroxypentadecyl)benzoate |
| 2-Hydroxy-6-[(14R)-14-hydroxypentadecyl]benzoate |
| 2-hydroxy-6-((14R)-14-hydroxypentadecyl)benzoic acid |
| RefChem:70237 |
| (R)-2-Hydroxy-6-(14-hydroxypentadecyl)benzoate |
| CHEBI:211659 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9634 | 96.34% |
| Caco-2 | - | 0.6170 | 61.70% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8914 | 89.14% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9753 | 97.53% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5736 | 57.36% |
| P-glycoprotein inhibitior | - | 0.6950 | 69.50% |
| P-glycoprotein substrate | - | 0.7155 | 71.55% |
| CYP3A4 substrate | - | 0.5285 | 52.85% |
| CYP2C9 substrate | - | 0.6409 | 64.09% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7942 | 79.42% |
| CYP2C19 inhibition | - | 0.8200 | 82.00% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | - | 0.7277 | 72.77% |
| CYP2C8 inhibition | - | 0.9250 | 92.50% |
| CYP inhibitory promiscuity | - | 0.9166 | 91.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8211 | 82.11% |
| Carcinogenicity (trinary) | Non-required | 0.7672 | 76.72% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.5363 | 53.63% |
| Skin irritation | + | 0.5913 | 59.13% |
| Skin corrosion | - | 0.8451 | 84.51% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7386 | 73.86% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5296 | 52.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6586 | 65.86% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5684 | 56.84% |
| Acute Oral Toxicity (c) | III | 0.6946 | 69.46% |
| Estrogen receptor binding | + | 0.7593 | 75.93% |
| Androgen receptor binding | - | 0.5167 | 51.67% |
| Thyroid receptor binding | + | 0.6548 | 65.48% |
| Glucocorticoid receptor binding | + | 0.5923 | 59.23% |
| Aromatase binding | - | 0.6398 | 63.98% |
| PPAR gamma | + | 0.9070 | 90.70% |
| Honey bee toxicity | - | 0.9756 | 97.56% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7376 | 73.76% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.85% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.25% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.45% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.20% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.58% | 96.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.75% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.62% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.55% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.97% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.78% | 93.31% |
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 | 146683502 |
| LOTUS | LTS0192042 |
| wikiData | Q105173393 |