Deoxyflexixanthin
| Internal ID | f61efdb6-720c-446e-a0cd-07743883603a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54O2/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-29-40(9,10)42)17-11-12-18-32(2)20-15-24-35(5)26-27-37-36(6)38(41)28-30-39(37,7)8/h11-27,42H,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+ |
| InChI Key | GCDPDLHIDNBTJP-BOBWQXBNSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C40H54O2 |
| Molecular Weight | 566.90 g/mol |
| Exact Mass | 566.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 12.10 |
| Atomic LogP (AlogP) | 10.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| 4-Keto-1',2'-dihydro-1'-hydroxytorulene |
| 26056-69-9 |
| beta,psi-Caroten-4-one, 3',4'-didehydro-1',2'-dihydro-1'-hydroxy- |
| RefChem:919877 |
| Deoxyflexixanthin/Keto-myxocoxanthin |
| Deoxyflexixanthin/ Keto-myxocoxanthin |
| 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SCHEMBL2840475 |
| LMPR01070161 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.7885 | 78.85% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6557 | 65.57% |
| OATP2B1 inhibitior | - | 0.5723 | 57.23% |
| OATP1B1 inhibitior | - | 0.3166 | 31.66% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8286 | 82.86% |
| P-glycoprotein substrate | - | 0.7930 | 79.30% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8889 | 88.89% |
| CYP3A4 inhibition | - | 0.8136 | 81.36% |
| CYP2C9 inhibition | - | 0.9306 | 93.06% |
| CYP2C19 inhibition | - | 0.9145 | 91.45% |
| CYP2D6 inhibition | - | 0.8927 | 89.27% |
| CYP1A2 inhibition | - | 0.8637 | 86.37% |
| CYP2C8 inhibition | - | 0.7375 | 73.75% |
| CYP inhibitory promiscuity | - | 0.8742 | 87.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7628 | 76.28% |
| Carcinogenicity (trinary) | Non-required | 0.6290 | 62.90% |
| Eye corrosion | - | 0.9676 | 96.76% |
| Eye irritation | - | 0.9053 | 90.53% |
| Skin irritation | + | 0.7960 | 79.60% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.8237 | 82.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8210 | 82.10% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5380 | 53.80% |
| skin sensitisation | + | 0.9244 | 92.44% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6787 | 67.87% |
| Acute Oral Toxicity (c) | III | 0.8928 | 89.28% |
| Estrogen receptor binding | + | 0.8201 | 82.01% |
| Androgen receptor binding | + | 0.6049 | 60.49% |
| Thyroid receptor binding | + | 0.7518 | 75.18% |
| Glucocorticoid receptor binding | + | 0.7839 | 78.39% |
| Aromatase binding | - | 0.6112 | 61.12% |
| PPAR gamma | + | 0.7608 | 76.08% |
| Honey bee toxicity | - | 0.8679 | 86.79% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8200 | 82.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.07% | 97.25% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 93.95% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 93.87% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.19% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.86% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.70% | 86.33% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 88.73% | 91.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.32% | 89.63% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.28% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.42% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.63% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6443734 |
| LOTUS | LTS0080184 |
| wikiData | Q76386921 |