[4-[18-(3,4-Dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate
| Internal ID | 11c86422-5264-47d3-9141-0be572bd70e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | [4-[18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate |
| SMILES (Canonical) | CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C=C2C(CC(CC2(C)O)OC(=O)C)(C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(CC(C1O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=C=C2C(CC(CC2(C)O)OC(=O)C)(C)C)C)C |
| InChI | InChI=1S/C42H58O5/c1-29(18-14-20-31(3)22-24-36-33(5)39(45)37(44)28-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-38-41(9,10)26-35(47-34(6)43)27-42(38,11)46/h12-24,35,37,39,44-46H,26-28H2,1-11H3 |
| InChI Key | SCJRNAKKXUSBHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H58O5 |
| Molecular Weight | 642.90 g/mol |
| Exact Mass | 642.42842495 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 9.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [4-[18-(3,4-Dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9f1ede80-8224-11ee-baf2-232c56b8c780.jpg "2D Structure of [4-[18-(3,4-Dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | - | 0.8448 | 84.48% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8476 | 84.76% |
| OATP2B1 inhibitior | + | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.8032 | 80.32% |
| OATP1B3 inhibitior | + | 0.8918 | 89.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9872 | 98.72% |
| P-glycoprotein inhibitior | + | 0.7749 | 77.49% |
| P-glycoprotein substrate | - | 0.5345 | 53.45% |
| CYP3A4 substrate | + | 0.6951 | 69.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.9348 | 93.48% |
| CYP2C9 inhibition | - | 0.8128 | 81.28% |
| CYP2C19 inhibition | - | 0.7119 | 71.19% |
| CYP2D6 inhibition | - | 0.9512 | 95.12% |
| CYP1A2 inhibition | - | 0.8854 | 88.54% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9334 | 93.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.5793 | 57.93% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.6849 | 68.49% |
| Skin corrosion | - | 0.9524 | 95.24% |
| Ames mutagenesis | - | 0.5902 | 59.02% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7965 | 79.65% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6767 | 67.67% |
| skin sensitisation | - | 0.5325 | 53.25% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7084 | 70.84% |
| Acute Oral Toxicity (c) | III | 0.4823 | 48.23% |
| Estrogen receptor binding | + | 0.8126 | 81.26% |
| Androgen receptor binding | + | 0.6692 | 66.92% |
| Thyroid receptor binding | + | 0.7035 | 70.35% |
| Glucocorticoid receptor binding | + | 0.8034 | 80.34% |
| Aromatase binding | + | 0.5384 | 53.84% |
| PPAR gamma | + | 0.7235 | 72.35% |
| Honey bee toxicity | - | 0.6706 | 67.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.46% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.81% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.56% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.42% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.50% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.08% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.25% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.15% | 89.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 83.55% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.14% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.95% | 91.19% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.92% | 91.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.17% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.56% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.88% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.63% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.56% | 98.75% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 80.52% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
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 | 72992795 |
| LOTUS | LTS0264121 |
| wikiData | Q105250217 |