2-hydroxy-6-((R,8Z,11Z)-14-hydroxyheptadeca-8,11-dien-1-yl)benzoic acid
| Internal ID | 5563d516-26c0-4520-b9bc-79a840ad782c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 2-hydroxy-6-[(8Z,11Z,14R)-14-hydroxyheptadeca-8,11-dienyl]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O4/c1-2-15-21(25)18-13-11-9-7-5-3-4-6-8-10-12-16-20-17-14-19-22(26)23(20)24(27)28/h5,7,11,13-14,17,19,21,25-26H,2-4,6,8-10,12,15-16,18H2,1H3,(H,27,28)/b7-5-,13-11-/t21-/m1/s1 |
| InChI Key | ZSWFRQFIDLKFFR-DDIYANRJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O4 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| 2-hydroxy-6-[(8Z,11Z,14R)-14-hydroxyheptadeca-8,11-dienyl]benzoic acid |
| 2-Hydroxy-6-((8Z,11Z,14R)-14-hydroxyheptadeca-8,11-dien-1-yl)benzoate |
| 2-hydroxy-6-((8Z,11Z,14R)-14-hydroxyheptadeca-8,11-dienyl)benzoic acid |
| 2-Hydroxy-6-[(8Z,11Z,14R)-14-hydroxyheptadeca-8,11-dien-1-yl]benzoate |
| RefChem:87452 |
| 2-Hydroxy-6-((R,8Z,11Z)-14-hydroxyheptadeca-8,11-dien-1-yl)benzoate |
| CHEBI:211653 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9719 | 97.19% |
| Caco-2 | - | 0.7017 | 70.17% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8464 | 84.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9012 | 90.12% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | + | 0.6781 | 67.81% |
| P-glycoprotein inhibitior | + | 0.6250 | 62.50% |
| P-glycoprotein substrate | - | 0.6099 | 60.99% |
| CYP3A4 substrate | + | 0.5591 | 55.91% |
| CYP2C9 substrate | - | 0.6190 | 61.90% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | + | 0.5828 | 58.28% |
| CYP2C9 inhibition | - | 0.8048 | 80.48% |
| CYP2C19 inhibition | - | 0.6825 | 68.25% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.7053 | 70.53% |
| CYP2C8 inhibition | - | 0.6313 | 63.13% |
| CYP inhibitory promiscuity | - | 0.7907 | 79.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.7226 | 72.26% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.7529 | 75.29% |
| Skin irritation | - | 0.5296 | 52.96% |
| Skin corrosion | - | 0.8931 | 89.31% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6891 | 68.91% |
| Micronuclear | - | 0.8241 | 82.41% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | + | 0.5995 | 59.95% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7590 | 75.90% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6801 | 68.01% |
| Acute Oral Toxicity (c) | III | 0.6811 | 68.11% |
| Estrogen receptor binding | + | 0.8565 | 85.65% |
| Androgen receptor binding | - | 0.4842 | 48.42% |
| Thyroid receptor binding | + | 0.5421 | 54.21% |
| Glucocorticoid receptor binding | + | 0.6241 | 62.41% |
| Aromatase binding | - | 0.6484 | 64.84% |
| PPAR gamma | + | 0.7033 | 70.33% |
| Honey bee toxicity | - | 0.9690 | 96.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5876 | 58.76% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 98.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.21% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.08% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.20% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.80% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.58% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.77% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.48% | 93.31% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.15% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.86% | 97.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.81% | 95.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.75% | 92.08% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.20% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.91% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683501 |
| LOTUS | LTS0107738 |
| wikiData | Q105382765 |