2,4-Dihydroxy-6-(14-hydroxypentadecyl)benzoic acid
| Internal ID | e7cc70eb-2d17-4b5d-8812-a9705b55f23c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 2,4-dihydroxy-6-(14-hydroxypentadecyl)benzoic acid |
| SMILES (Canonical) | CC(CCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O)O |
| SMILES (Isomeric) | CC(CCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O)O |
| InChI | InChI=1S/C22H36O5/c1-17(23)13-11-9-7-5-3-2-4-6-8-10-12-14-18-15-19(24)16-20(25)21(18)22(26)27/h15-17,23-25H,2-14H2,1H3,(H,26,27) |
| InChI Key | ZKAMWLJLFUNBEK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O5 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 5.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9634 | 96.34% |
| Caco-2 | - | 0.6717 | 67.17% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8914 | 89.14% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.9534 | 95.34% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7147 | 71.47% |
| P-glycoprotein inhibitior | - | 0.7079 | 70.79% |
| P-glycoprotein substrate | - | 0.8248 | 82.48% |
| CYP3A4 substrate | - | 0.5400 | 54.00% |
| 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 | - | 0.8423 | 84.23% |
| CYP inhibitory promiscuity | - | 0.9166 | 91.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8211 | 82.11% |
| Carcinogenicity (trinary) | Non-required | 0.7672 | 76.72% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.5661 | 56.61% |
| Skin irritation | + | 0.5913 | 59.13% |
| Skin corrosion | - | 0.8451 | 84.51% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7555 | 75.55% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5296 | 52.96% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6586 | 65.86% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5124 | 51.24% |
| Acute Oral Toxicity (c) | III | 0.6946 | 69.46% |
| Estrogen receptor binding | + | 0.7525 | 75.25% |
| Androgen receptor binding | + | 0.6563 | 65.63% |
| Thyroid receptor binding | + | 0.5990 | 59.90% |
| Glucocorticoid receptor binding | + | 0.6065 | 60.65% |
| Aromatase binding | - | 0.5826 | 58.26% |
| PPAR gamma | + | 0.8716 | 87.16% |
| Honey bee toxicity | - | 0.9557 | 95.57% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 97.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.96% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.19% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.26% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.96% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.58% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.09% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 84.81% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.73% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.41% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.05% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14409607 |
| LOTUS | LTS0162278 |
| wikiData | Q105378317 |