4-[18-(4-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
| Internal ID | a354e07b-0055-433f-8089-1416fc29a4f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 4-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H60O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,21-28H2,1-10H3 |
| InChI Key | DCNLLBVWQNTIMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H60O2 |
| Molecular Weight | 572.90 g/mol |
| Exact Mass | 572.45933115 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 11.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 4-[18-(4-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7e974800-814d-11ee-a973-abe2835969f4.jpg "2D Structure of 4-[18-(4-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.8047 | 80.47% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6204 | 62.04% |
| OATP2B1 inhibitior | + | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.7952 | 79.52% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9966 | 99.66% |
| P-glycoprotein inhibitior | + | 0.7853 | 78.53% |
| P-glycoprotein substrate | - | 0.6302 | 63.02% |
| CYP3A4 substrate | + | 0.6015 | 60.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7617 | 76.17% |
| CYP3A4 inhibition | - | 0.7812 | 78.12% |
| CYP2C9 inhibition | - | 0.9044 | 90.44% |
| CYP2C19 inhibition | - | 0.7901 | 79.01% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.9236 | 92.36% |
| CYP2C8 inhibition | - | 0.6474 | 64.74% |
| CYP inhibitory promiscuity | - | 0.6839 | 68.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.6749 | 67.49% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.5935 | 59.35% |
| Skin corrosion | - | 0.9819 | 98.19% |
| Ames mutagenesis | - | 0.6208 | 62.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8455 | 84.55% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6551 | 65.51% |
| skin sensitisation | + | 0.7949 | 79.49% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5730 | 57.30% |
| Acute Oral Toxicity (c) | III | 0.6270 | 62.70% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | + | 0.7593 | 75.93% |
| Thyroid receptor binding | + | 0.6763 | 67.63% |
| Glucocorticoid receptor binding | + | 0.7935 | 79.35% |
| Aromatase binding | - | 0.4828 | 48.28% |
| PPAR gamma | + | 0.7277 | 72.77% |
| Honey bee toxicity | - | 0.8469 | 84.69% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9742 | 97.42% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.15% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.96% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.54% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.50% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 83.85% | 89.76% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.74% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.50% | 90.17% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 82.38% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.08% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.60% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.78% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.65% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73229420 |
| LOTUS | LTS0067684 |
| wikiData | Q104975627 |