4-[18-(4-Hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol
| Internal ID | 23740637-8377-49b8-af10-986fb66be0b1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4-[18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H48O2/c1-27(17-13-19-29(3)21-23-37-31(5)25-39(41)35(9)33(37)7)15-11-12-16-28(2)18-14-20-30(4)22-24-38-32(6)26-40(42)36(10)34(38)8/h11-26,41-42H,1-10H3 |
| InChI Key | FWOPDDPAGBEMTG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H48O2 |
| Molecular Weight | 560.80 g/mol |
| Exact Mass | 560.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 13.30 |
| Atomic LogP (AlogP) | 11.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 4-[18-(4-Hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol](https://plantaedb.com/storage/docs/compounds/2023/11/3413c860-8743-11ee-94e4-b3cbd650a4b1.jpg "2D Structure of 4-[18-(4-Hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7327 | 73.27% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8104 | 81.04% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.8383 | 83.83% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9898 | 98.98% |
| P-glycoprotein inhibitior | + | 0.8321 | 83.21% |
| P-glycoprotein substrate | - | 0.9095 | 90.95% |
| CYP3A4 substrate | - | 0.5564 | 55.64% |
| CYP2C9 substrate | + | 0.6036 | 60.36% |
| CYP2D6 substrate | - | 0.7215 | 72.15% |
| CYP3A4 inhibition | + | 0.6204 | 62.04% |
| CYP2C9 inhibition | + | 0.8451 | 84.51% |
| CYP2C19 inhibition | + | 0.9343 | 93.43% |
| CYP2D6 inhibition | - | 0.7533 | 75.33% |
| CYP1A2 inhibition | + | 0.9545 | 95.45% |
| CYP2C8 inhibition | - | 0.7942 | 79.42% |
| CYP inhibitory promiscuity | + | 0.9467 | 94.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6270 | 62.70% |
| Carcinogenicity (trinary) | Non-required | 0.5240 | 52.40% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8402 | 84.02% |
| Skin irritation | - | 0.7734 | 77.34% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.7479 | 74.79% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9492 | 94.92% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6627 | 66.27% |
| skin sensitisation | + | 0.8933 | 89.33% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5821 | 58.21% |
| Acute Oral Toxicity (c) | III | 0.7403 | 74.03% |
| Estrogen receptor binding | + | 0.8680 | 86.80% |
| Androgen receptor binding | + | 0.7938 | 79.38% |
| Thyroid receptor binding | + | 0.7517 | 75.17% |
| Glucocorticoid receptor binding | + | 0.7947 | 79.47% |
| Aromatase binding | + | 0.5577 | 55.77% |
| PPAR gamma | + | 0.7879 | 78.79% |
| Honey bee toxicity | - | 0.9448 | 94.48% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.63% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.25% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.93% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.24% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.49% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.99% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.91% | 90.24% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 81.64% | 95.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.89% | 91.79% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.73% | 98.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.39% | 96.00% |
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 | 85117194 |
| LOTUS | LTS0211274 |
| wikiData | Q104166849 |