[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl (E)-octadec-9-enoate
| Internal ID | dceb7d08-052e-4a87-acd5-d7de1e467934 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl (E)-octadec-9-enoate |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCC(=O)OCC1=CC(=C(C(=C1CO)O)CC=C(C)CCC=C(C)C)OC |
| SMILES (Isomeric) | CCCCCCCC/C=C/CCCCCCCC(=O)OCC1=CC(=C(C(=C1CO)O)C/C=C(\C)/CCC=C(C)C)OC |
| InChI | InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h13-14,22,25,27,38,40H,6-12,15-21,23-24,26,28-29H2,1-5H3/b14-13+,31-25+ |
| InChI Key | QRHQHWQWYZIEKH-DILIWIBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H60O5 |
| Molecular Weight | 584.90 g/mol |
| Exact Mass | 584.44407501 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 12.20 |
| Atomic LogP (AlogP) | 10.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl (E)-octadec-9-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/cb32cc40-7f30-11ee-8515-7ba93bf7143f.jpg "2D Structure of [4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl (E)-octadec-9-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9780 | 97.80% |
| Caco-2 | - | 0.7070 | 70.70% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9092 | 90.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7418 | 74.18% |
| OATP1B3 inhibitior | + | 0.8922 | 89.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9807 | 98.07% |
| P-glycoprotein inhibitior | + | 0.7607 | 76.07% |
| P-glycoprotein substrate | - | 0.5405 | 54.05% |
| CYP3A4 substrate | + | 0.6312 | 63.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8127 | 81.27% |
| CYP3A4 inhibition | + | 0.6872 | 68.72% |
| CYP2C9 inhibition | - | 0.6665 | 66.65% |
| CYP2C19 inhibition | + | 0.5263 | 52.63% |
| CYP2D6 inhibition | - | 0.8209 | 82.09% |
| CYP1A2 inhibition | + | 0.6714 | 67.14% |
| CYP2C8 inhibition | + | 0.7487 | 74.87% |
| CYP inhibitory promiscuity | - | 0.6213 | 62.13% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8223 | 82.23% |
| Carcinogenicity (trinary) | Non-required | 0.7013 | 70.13% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8669 | 86.69% |
| Skin irritation | - | 0.8459 | 84.59% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5535 | 55.35% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6965 | 69.65% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8707 | 87.07% |
| Acute Oral Toxicity (c) | III | 0.5005 | 50.05% |
| Estrogen receptor binding | + | 0.7449 | 74.49% |
| Androgen receptor binding | + | 0.6683 | 66.83% |
| Thyroid receptor binding | - | 0.6635 | 66.35% |
| Glucocorticoid receptor binding | + | 0.6343 | 63.43% |
| Aromatase binding | - | 0.5198 | 51.98% |
| PPAR gamma | - | 0.5101 | 51.01% |
| Honey bee toxicity | - | 0.8555 | 85.55% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7578 | 75.78% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 99.43% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.40% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.53% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.70% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.38% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.33% | 95.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.06% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.61% | 91.81% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.70% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.84% | 97.21% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.47% | 86.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.27% | 93.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.59% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.05% | 82.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.66% | 89.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.20% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585642 |
| LOTUS | LTS0038833 |
| wikiData | Q77484264 |