Tetracosyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
| Internal ID | 90aa0c20-fd00-4ecf-a18a-a8326a13b352 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | tetracosyl 3-(4-hydroxy-3-methoxyphenyl)propanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C=C1)O)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C=C1)O)OC |
| InChI | InChI=1S/C34H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-38-34(36)28-26-31-25-27-32(35)33(30-31)37-2/h25,27,30,35H,3-24,26,28-29H2,1-2H3 |
| InChI Key | LEUHGQPXNBTSRH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H60O4 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.44916039 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 13.70 |
| Atomic LogP (AlogP) | 10.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.6833 | 68.33% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.9261 | 92.61% |
| OATP2B1 inhibitior | - | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9209 | 92.09% |
| P-glycoprotein inhibitior | - | 0.4488 | 44.88% |
| P-glycoprotein substrate | - | 0.6359 | 63.59% |
| CYP3A4 substrate | + | 0.5573 | 55.73% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.7795 | 77.95% |
| CYP3A4 inhibition | - | 0.6700 | 67.00% |
| CYP2C9 inhibition | - | 0.8636 | 86.36% |
| CYP2C19 inhibition | - | 0.6815 | 68.15% |
| CYP2D6 inhibition | - | 0.8617 | 86.17% |
| CYP1A2 inhibition | - | 0.5819 | 58.19% |
| CYP2C8 inhibition | + | 0.9712 | 97.12% |
| CYP inhibitory promiscuity | - | 0.8622 | 86.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7843 | 78.43% |
| Carcinogenicity (trinary) | Non-required | 0.7025 | 70.25% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.6980 | 69.80% |
| Skin irritation | - | 0.8274 | 82.74% |
| Skin corrosion | - | 0.9847 | 98.47% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3864 | 38.64% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.7393 | 73.93% |
| skin sensitisation | - | 0.6222 | 62.22% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.6692 | 66.92% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7851 | 78.51% |
| Acute Oral Toxicity (c) | III | 0.7389 | 73.89% |
| Estrogen receptor binding | + | 0.7651 | 76.51% |
| Androgen receptor binding | - | 0.5280 | 52.80% |
| Thyroid receptor binding | - | 0.6300 | 63.00% |
| Glucocorticoid receptor binding | - | 0.5763 | 57.63% |
| Aromatase binding | - | 0.5990 | 59.90% |
| PPAR gamma | - | 0.5202 | 52.02% |
| Honey bee toxicity | - | 0.9678 | 96.78% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7765 | 77.65% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.61% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.28% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.93% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.26% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.20% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.28% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.93% | 95.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.00% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.68% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.52% | 98.75% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.76% | 80.78% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.55% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.12% | 97.25% |
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 | 162943989 |
| LOTUS | LTS0191276 |
| wikiData | Q105150788 |