4-Methoxy-2-(3-methylbut-2-EN-1-YL)phenyl octadecanoate
| Internal ID | 26624a51-26f8-4a5d-8d2f-c8c0849dd935 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [4-methoxy-2-(3-methylbut-2-enyl)phenyl] octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OC1=C(C=C(C=C1)OC)CC=C(C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)OC1=C(C=C(C=C1)OC)CC=C(C)C |
| InChI | InChI=1S/C30H50O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(31)33-29-24-23-28(32-4)25-27(29)22-21-26(2)3/h21,23-25H,5-20,22H2,1-4H3 |
| InChI Key | WCHBGKQYCCDTHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 12.00 |
| Atomic LogP (AlogP) | 9.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 20 |
| DTXSID40617752 |
| 4-METHOXY-2-(3-METHYLBUT-2-EN-1-YL)PHENYL OCTADECANOATE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6152 | 61.52% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8668 | 86.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9236 | 92.36% |
| OATP1B3 inhibitior | + | 0.9611 | 96.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9673 | 96.73% |
| P-glycoprotein inhibitior | + | 0.7502 | 75.02% |
| P-glycoprotein substrate | - | 0.6420 | 64.20% |
| CYP3A4 substrate | - | 0.5149 | 51.49% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8045 | 80.45% |
| CYP3A4 inhibition | - | 0.5853 | 58.53% |
| CYP2C9 inhibition | - | 0.7391 | 73.91% |
| CYP2C19 inhibition | + | 0.7789 | 77.89% |
| CYP2D6 inhibition | - | 0.8853 | 88.53% |
| CYP1A2 inhibition | + | 0.5452 | 54.52% |
| CYP2C8 inhibition | - | 0.6047 | 60.47% |
| CYP inhibitory promiscuity | + | 0.5863 | 58.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7298 | 72.98% |
| Carcinogenicity (trinary) | Non-required | 0.6253 | 62.53% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.7123 | 71.23% |
| Skin irritation | - | 0.8447 | 84.47% |
| Skin corrosion | - | 0.9881 | 98.81% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6978 | 69.78% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6263 | 62.63% |
| skin sensitisation | - | 0.6212 | 62.12% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5953 | 59.53% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5883 | 58.83% |
| Acute Oral Toxicity (c) | III | 0.5109 | 51.09% |
| Estrogen receptor binding | + | 0.6813 | 68.13% |
| Androgen receptor binding | - | 0.5282 | 52.82% |
| Thyroid receptor binding | - | 0.5997 | 59.97% |
| Glucocorticoid receptor binding | + | 0.5989 | 59.89% |
| Aromatase binding | - | 0.5089 | 50.89% |
| PPAR gamma | + | 0.5335 | 53.35% |
| Honey bee toxicity | - | 0.9292 | 92.92% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7029 | 70.29% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.36% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.99% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.39% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.02% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.15% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.53% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.85% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.92% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.98% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.63% | 92.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.28% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.92% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.86% | 93.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.77% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21762641 |
| LOTUS | LTS0249906 |
| wikiData | Q82520085 |