[4-(3,7-Dimethylocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate
| Internal ID | bb52f72f-9292-4b96-87ef-f64454545e4d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | [4-(3,7-dimethylocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)C)OC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C(C(=C1C=O)O)CC=C(C)CCC=C(C)C)OC |
| InChI | InChI=1S/C35H56O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-34(37)40-27-30-25-33(39-5)31(35(38)32(30)26-36)24-23-29(4)21-19-20-28(2)3/h20,23,25-26,38H,6-19,21-22,24,27H2,1-5H3 |
| InChI Key | PLUINHYLFTYIKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O5 |
| Molecular Weight | 556.80 g/mol |
| Exact Mass | 556.41277488 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 12.40 |
| Atomic LogP (AlogP) | 9.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of [4-(3,7-Dimethylocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4-37-dimethylocta-26-dienyl-2-formyl-3-hydroxy-5-methoxyphenylmethyl-hexadecanoate.jpg "2D Structure of [4-(3,7-Dimethylocta-2,6-dienyl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl hexadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.6619 | 66.19% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9427 | 94.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7597 | 75.97% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9802 | 98.02% |
| P-glycoprotein inhibitior | + | 0.7113 | 71.13% |
| P-glycoprotein substrate | - | 0.5544 | 55.44% |
| CYP3A4 substrate | + | 0.6114 | 61.14% |
| CYP2C9 substrate | - | 0.7806 | 78.06% |
| CYP2D6 substrate | - | 0.8542 | 85.42% |
| CYP3A4 inhibition | + | 0.6546 | 65.46% |
| CYP2C9 inhibition | - | 0.5880 | 58.80% |
| CYP2C19 inhibition | + | 0.6885 | 68.85% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | + | 0.7947 | 79.47% |
| CYP2C8 inhibition | + | 0.7415 | 74.15% |
| CYP inhibitory promiscuity | - | 0.6880 | 68.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7643 | 76.43% |
| Carcinogenicity (trinary) | Non-required | 0.6686 | 66.86% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8326 | 83.26% |
| Skin irritation | - | 0.8665 | 86.65% |
| Skin corrosion | - | 0.9766 | 97.66% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6676 | 66.76% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7387 | 73.87% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5614 | 56.14% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6831 | 68.31% |
| Acute Oral Toxicity (c) | III | 0.4158 | 41.58% |
| Estrogen receptor binding | + | 0.7061 | 70.61% |
| Androgen receptor binding | + | 0.6510 | 65.10% |
| Thyroid receptor binding | - | 0.6297 | 62.97% |
| Glucocorticoid receptor binding | + | 0.5762 | 57.62% |
| Aromatase binding | - | 0.5588 | 55.88% |
| PPAR gamma | + | 0.5406 | 54.06% |
| Honey bee toxicity | - | 0.8869 | 88.69% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7518 | 75.18% |
| 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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 99.54% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.30% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.40% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.73% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.12% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.22% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.24% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.42% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.57% | 82.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.98% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.58% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 80.43% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.18% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75583325 |
| LOTUS | LTS0190155 |
| wikiData | Q104194988 |