2-[3-(4-Hydroxyphenyl)propyl]docosanoic acid
| Internal ID | 49dfedf0-6f03-4ffc-b693-d5c9873f906f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | 2-[3-(4-hydroxyphenyl)propyl]docosanoic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCC(CCCC1=CC=C(C=C1)O)C(=O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCC(CCCC1=CC=C(C=C1)O)C(=O)O |
| InChI | InChI=1S/C31H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29(31(33)34)23-20-21-28-24-26-30(32)27-25-28/h24-27,29,32H,2-23H2,1H3,(H,33,34) |
| InChI Key | RVVOOQZLNZICTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H54O3 |
| Molecular Weight | 474.80 g/mol |
| Exact Mass | 474.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 12.90 |
| Atomic LogP (AlogP) | 9.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of 2-[3-(4-Hydroxyphenyl)propyl]docosanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-4-hydroxyphenylpropyldocosanoic-acid.jpg "2D Structure of 2-[3-(4-Hydroxyphenyl)propyl]docosanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.7775 | 77.75% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8606 | 86.06% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7307 | 73.07% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6240 | 62.40% |
| CYP3A4 substrate | - | 0.5543 | 55.43% |
| CYP2C9 substrate | + | 0.6642 | 66.42% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | - | 0.6675 | 66.75% |
| CYP2C9 inhibition | - | 0.7615 | 76.15% |
| CYP2C19 inhibition | - | 0.6649 | 66.49% |
| CYP2D6 inhibition | - | 0.8597 | 85.97% |
| CYP1A2 inhibition | - | 0.6663 | 66.63% |
| CYP2C8 inhibition | + | 0.4600 | 46.00% |
| CYP inhibitory promiscuity | - | 0.7845 | 78.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8169 | 81.69% |
| Carcinogenicity (trinary) | Non-required | 0.6319 | 63.19% |
| Eye corrosion | - | 0.8840 | 88.40% |
| Eye irritation | - | 0.6879 | 68.79% |
| Skin irritation | - | 0.5684 | 56.84% |
| Skin corrosion | - | 0.6691 | 66.91% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6476 | 64.76% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5154 | 51.54% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.5307 | 53.07% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7218 | 72.18% |
| Acute Oral Toxicity (c) | III | 0.7730 | 77.30% |
| Estrogen receptor binding | + | 0.7996 | 79.96% |
| Androgen receptor binding | + | 0.7936 | 79.36% |
| Thyroid receptor binding | - | 0.5366 | 53.66% |
| Glucocorticoid receptor binding | - | 0.5395 | 53.95% |
| Aromatase binding | - | 0.5967 | 59.67% |
| PPAR gamma | + | 0.5233 | 52.33% |
| Honey bee toxicity | - | 0.9743 | 97.43% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6618 | 66.18% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 99.01% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.53% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.62% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.31% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.20% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.72% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.23% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.78% | 94.62% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.84% | 92.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.68% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.34% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.92% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.04% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.09% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.94% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.07% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.80% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.46% | 92.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.33% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.40% | 94.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.33% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.02% | 95.50% |
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 | 163192276 |
| LOTUS | LTS0227647 |
| wikiData | Q105246346 |