3,4-Didehydro-1,1',2,2',7',8'-hexahydro-1'-hydroxy-1-methoxy-psi,psi-carotene
| Internal ID | 9401e059-0154-4df0-b313-251ad156b317 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,20,22,24,26,28-undecaen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-15,17,19-25,27-29,31,42H,16,18,26,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ |
| InChI Key | RCMFBNYLAQKETI-NMLMZKLPSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C41H62O2 |
| Molecular Weight | 586.90 g/mol |
| Exact Mass | 586.47498122 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 13.30 |
| Atomic LogP (AlogP) | 11.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 19 |
| OH-Spheroidene |
| SCHEMBL2837836 |
| CHEBI:80162 |
| DTXSID901147422 |
| LMPR01070150 |
| Q27149273 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.7957 | 79.57% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5890 | 58.90% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.8235 | 82.35% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9971 | 99.71% |
| P-glycoprotein inhibitior | + | 0.8074 | 80.74% |
| P-glycoprotein substrate | - | 0.6282 | 62.82% |
| CYP3A4 substrate | + | 0.6326 | 63.26% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.7828 | 78.28% |
| CYP3A4 inhibition | - | 0.9247 | 92.47% |
| CYP2C9 inhibition | - | 0.7665 | 76.65% |
| CYP2C19 inhibition | - | 0.7315 | 73.15% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.6988 | 69.88% |
| CYP2C8 inhibition | - | 0.6042 | 60.42% |
| CYP inhibitory promiscuity | - | 0.7962 | 79.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6617 | 66.17% |
| Eye corrosion | - | 0.8715 | 87.15% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | + | 0.6288 | 62.88% |
| Skin corrosion | - | 0.9840 | 98.40% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9316 | 93.16% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7353 | 73.53% |
| skin sensitisation | + | 0.7591 | 75.91% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7497 | 74.97% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6068 | 60.68% |
| Acute Oral Toxicity (c) | III | 0.7531 | 75.31% |
| Estrogen receptor binding | + | 0.8049 | 80.49% |
| Androgen receptor binding | + | 0.5722 | 57.22% |
| Thyroid receptor binding | + | 0.7378 | 73.78% |
| Glucocorticoid receptor binding | + | 0.7039 | 70.39% |
| Aromatase binding | - | 0.5938 | 59.38% |
| PPAR gamma | + | 0.7597 | 75.97% |
| Honey bee toxicity | - | 0.7967 | 79.67% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7791 | 77.91% |
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 | 91.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.19% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.91% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.48% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.56% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.89% | 86.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 85.98% | 87.16% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.26% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.17% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.54% | 92.68% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.69% | 89.34% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 80.30% | 95.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 80.20% | 91.67% |
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 | 16061266 |
| LOTUS | LTS0181492 |
| wikiData | Q27149273 |