(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
| Internal ID | 34944604-236b-4021-97d9-ff5d338aed03 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-26,36-37,41H,5,27-29H2,1-4,6-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37-/m1/s1 |
| InChI Key | UIUSQYGQZRBKCC-AJGOZXJMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H54O |
| Molecular Weight | 550.90 g/mol |
| Exact Mass | 550.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 12.20 |
| Atomic LogP (AlogP) | 11.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/b3b019f0-8618-11ee-a699-d1493e5caa99.jpg "2D Structure of (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S)-6,6-dimethyl-2-methylidenecyclohex-3-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.8007 | 80.07% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4593 | 45.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7820 | 78.20% |
| OATP1B3 inhibitior | + | 0.8707 | 87.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9949 | 99.49% |
| P-glycoprotein inhibitior | + | 0.7901 | 79.01% |
| P-glycoprotein substrate | - | 0.5408 | 54.08% |
| CYP3A4 substrate | + | 0.6713 | 67.13% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.7760 | 77.60% |
| CYP3A4 inhibition | - | 0.8138 | 81.38% |
| CYP2C9 inhibition | - | 0.7672 | 76.72% |
| CYP2C19 inhibition | + | 0.5146 | 51.46% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.8837 | 88.37% |
| CYP2C8 inhibition | + | 0.5338 | 53.38% |
| CYP inhibitory promiscuity | - | 0.7346 | 73.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7335 | 73.35% |
| Carcinogenicity (trinary) | Non-required | 0.6078 | 60.78% |
| Eye corrosion | - | 0.9447 | 94.47% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | - | 0.5340 | 53.40% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9095 | 90.95% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6913 | 69.13% |
| skin sensitisation | + | 0.8542 | 85.42% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7238 | 72.38% |
| Acute Oral Toxicity (c) | III | 0.8113 | 81.13% |
| Estrogen receptor binding | + | 0.8366 | 83.66% |
| Androgen receptor binding | + | 0.6287 | 62.87% |
| Thyroid receptor binding | + | 0.7283 | 72.83% |
| Glucocorticoid receptor binding | + | 0.8371 | 83.71% |
| Aromatase binding | - | 0.5512 | 55.12% |
| PPAR gamma | + | 0.7824 | 78.24% |
| Honey bee toxicity | - | 0.7741 | 77.41% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9700 | 97.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.43% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 87.58% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.31% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.72% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.23% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.00% | 89.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 84.96% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.89% | 92.97% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.79% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.55% | 94.75% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 82.55% | 91.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.83% | 90.00% |
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 | 162959904 |
| LOTUS | LTS0245297 |
| wikiData | Q105273608 |