[3-(14,15-Dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-5-methylphenyl] octadecanoate
| Internal ID | bb50a2eb-c139-40d4-a210-bc6cfa0d333e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-5-methylphenyl] octadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H76O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-43(47)50-41-34-39(5)44(48)40(35-41)32-30-37(3)27-23-25-36(2)26-24-28-38(4)31-33-42(46)45(6,7)49/h25,28,30,34-35,42,46,48-49H,8-24,26-27,29,31-33H2,1-7H3 |
| InChI Key | YVTWMXKCUAEHMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H76O5 |
| Molecular Weight | 697.10 g/mol |
| Exact Mass | 696.56927552 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 15.30 |
| Atomic LogP (AlogP) | 12.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of [3-(14,15-Dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-5-methylphenyl] octadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/58be6d80-80b9-11ee-b263-3d2d818b5dc2.jpg "2D Structure of [3-(14,15-Dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-5-methylphenyl] octadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.8140 | 81.40% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8982 | 89.82% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8640 | 86.40% |
| OATP1B3 inhibitior | + | 0.8999 | 89.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9912 | 99.12% |
| P-glycoprotein inhibitior | + | 0.7277 | 72.77% |
| P-glycoprotein substrate | - | 0.5471 | 54.71% |
| CYP3A4 substrate | + | 0.6355 | 63.55% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8299 | 82.99% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.5429 | 54.29% |
| CYP2C19 inhibition | + | 0.5586 | 55.86% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | - | 0.5201 | 52.01% |
| CYP2C8 inhibition | + | 0.5699 | 56.99% |
| CYP inhibitory promiscuity | - | 0.8045 | 80.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8143 | 81.43% |
| Carcinogenicity (trinary) | Non-required | 0.6717 | 67.17% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8946 | 89.46% |
| Skin irritation | - | 0.6367 | 63.67% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6745 | 67.45% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.5548 | 55.48% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7760 | 77.60% |
| Acute Oral Toxicity (c) | III | 0.5137 | 51.37% |
| Estrogen receptor binding | + | 0.7277 | 72.77% |
| Androgen receptor binding | + | 0.6345 | 63.45% |
| Thyroid receptor binding | - | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | + | 0.6329 | 63.29% |
| Aromatase binding | + | 0.5774 | 57.74% |
| PPAR gamma | + | 0.6297 | 62.97% |
| Honey bee toxicity | - | 0.8360 | 83.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| 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 | 99.21% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.00% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 96.54% | 92.68% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.50% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.29% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.53% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.38% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.20% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.96% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.83% | 97.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.83% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.45% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.25% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.85% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.75% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.64% | 96.90% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.74% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73020218 |
| LOTUS | LTS0025732 |
| wikiData | Q105365973 |