(E)-3',4'-didehydro-beta,psi-caroten-16'-ol
| Internal ID | d799aecb-a1d4-4756-b0fd-f15e8fc33848 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54O/c1-32(19-12-21-34(3)22-13-23-35(4)24-15-26-37(6)31-41)17-10-11-18-33(2)20-14-25-36(5)28-29-39-38(7)27-16-30-40(39,8)9/h10-15,17-26,28-29,41H,16,27,30-31H2,1-9H3/b11-10+,19-12+,20-14+,22-13+,24-15+,29-28+,32-17+,33-18+,34-21+,35-23+,36-25+,37-26+ |
| InChI Key | DOLAYTVSJQMCNE-HMHVFHPLSA-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 | 13.30 |
| Atomic LogP (AlogP) | 11.52 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| CHEBI:199523 |
| (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaen-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.7387 | 73.87% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.8110 | 81.10% |
| OATP2B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B1 inhibitior | - | 0.6977 | 69.77% |
| OATP1B3 inhibitior | - | 0.5699 | 56.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9975 | 99.75% |
| P-glycoprotein inhibitior | + | 0.8235 | 82.35% |
| P-glycoprotein substrate | - | 0.8620 | 86.20% |
| CYP3A4 substrate | + | 0.6254 | 62.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | - | 0.8420 | 84.20% |
| CYP2C9 inhibition | - | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.7435 | 74.35% |
| CYP inhibitory promiscuity | - | 0.7388 | 73.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7128 | 71.28% |
| Carcinogenicity (trinary) | Non-required | 0.6196 | 61.96% |
| Eye corrosion | - | 0.8866 | 88.66% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | + | 0.6201 | 62.01% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | + | 0.5032 | 50.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9433 | 94.33% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6225 | 62.25% |
| skin sensitisation | + | 0.8365 | 83.65% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7585 | 75.85% |
| Acute Oral Toxicity (c) | III | 0.8739 | 87.39% |
| Estrogen receptor binding | + | 0.8372 | 83.72% |
| Androgen receptor binding | + | 0.6906 | 69.06% |
| Thyroid receptor binding | + | 0.7718 | 77.18% |
| Glucocorticoid receptor binding | + | 0.5751 | 57.51% |
| Aromatase binding | - | 0.7229 | 72.29% |
| PPAR gamma | + | 0.7412 | 74.12% |
| Honey bee toxicity | - | 0.9069 | 90.69% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.24% | 89.63% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.94% | 91.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 94.12% | 91.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.53% | 93.99% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 92.45% | 95.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 92.12% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.14% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.94% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.86% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.73% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.31% | 95.92% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.11% | 99.43% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.80% | 91.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.56% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.12% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.47% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.22% | 95.50% |
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 | 101439922 |
| LOTUS | LTS0093096 |
| wikiData | Q75066874 |