(R)-2-hydroxy-6-(12-hydroxyheptadecyl)benzoic acid
| Internal ID | 7c37c978-dcbb-477b-a2ce-1367a27be400 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 2-hydroxy-6-[(12R)-12-hydroxyheptadecyl]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40O4/c1-2-3-11-17-21(25)18-13-10-8-6-4-5-7-9-12-15-20-16-14-19-22(26)23(20)24(27)28/h14,16,19,21,25-26H,2-13,15,17-18H2,1H3,(H,27,28)/t21-/m1/s1 |
| InChI Key | LOWFIRZUXKLZNN-OAQYLSRUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H40O4 |
| Molecular Weight | 392.60 g/mol |
| Exact Mass | 392.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 6.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | - | 0.5473 | 54.73% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8764 | 87.64% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9678 | 96.78% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5477 | 54.77% |
| P-glycoprotein inhibitior | - | 0.5959 | 59.59% |
| P-glycoprotein substrate | - | 0.5859 | 58.59% |
| CYP3A4 substrate | - | 0.5344 | 53.44% |
| CYP2C9 substrate | - | 0.6409 | 64.09% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | + | 0.6003 | 60.03% |
| CYP2C9 inhibition | - | 0.8042 | 80.42% |
| CYP2C19 inhibition | - | 0.7424 | 74.24% |
| CYP2D6 inhibition | - | 0.8880 | 88.80% |
| CYP1A2 inhibition | - | 0.7207 | 72.07% |
| CYP2C8 inhibition | - | 0.7355 | 73.55% |
| CYP inhibitory promiscuity | - | 0.8681 | 86.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Non-required | 0.7565 | 75.65% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | + | 0.6154 | 61.54% |
| Skin irritation | + | 0.5843 | 58.43% |
| Skin corrosion | - | 0.8054 | 80.54% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6772 | 67.72% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5210 | 52.10% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6257 | 62.57% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.6656 | 66.56% |
| Androgen receptor binding | - | 0.5604 | 56.04% |
| Thyroid receptor binding | + | 0.6277 | 62.77% |
| Glucocorticoid receptor binding | + | 0.5434 | 54.34% |
| Aromatase binding | - | 0.7100 | 71.00% |
| PPAR gamma | + | 0.7690 | 76.90% |
| Honey bee toxicity | - | 0.9868 | 98.68% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5232 | 52.32% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 98.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.07% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.89% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.82% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.67% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.25% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.19% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.86% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.33% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.11% | 100.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.59% | 96.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.88% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.17% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.10% | 90.71% |
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 | 146683503 |
| LOTUS | LTS0237035 |
| wikiData | Q105154956 |