Citranaxanthin
| Internal ID | 5d49c512-0c92-4706-9cd4-056fdf68b6e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H44O/c1-26(16-11-18-28(3)21-23-31(6)34)14-9-10-15-27(2)17-12-19-29(4)22-24-32-30(5)20-13-25-33(32,7)8/h9-12,14-19,21-24H,13,20,25H2,1-8H3/b10-9+,16-11+,17-12+,23-21+,24-22+,26-14+,27-15+,28-18+,29-19+ |
| InChI Key | PRDJTOVRIHGKNU-ZWERVMMHSA-N |
| Popularity | 51 references in papers |
| Molecular Formula | C33H44O |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 10.50 |
| Atomic LogP (AlogP) | 9.67 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| 3604-90-8 |
| 4QIX1TA44L |
| (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one |
| 3,5,7,9,11,13,15,17,19-Eicosanonaen-2-one, 5,9,14,18-tetramethyl-20-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E,5E,7E,9E,11E,13E,15E,17E,19E)- |
| (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one |
| CHEBI:53217 |
| DTXSID20883993 |
| RefChem:126516 |
| DTXCID101023468 |
| 222-762-5 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.5849 | 58.49% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4058 | 40.58% |
| OATP2B1 inhibitior | - | 0.7171 | 71.71% |
| OATP1B1 inhibitior | - | 0.6389 | 63.89% |
| OATP1B3 inhibitior | - | 0.2982 | 29.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9957 | 99.57% |
| P-glycoprotein inhibitior | + | 0.8756 | 87.56% |
| P-glycoprotein substrate | - | 0.9255 | 92.55% |
| CYP3A4 substrate | + | 0.6359 | 63.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8568 | 85.68% |
| CYP3A4 inhibition | - | 0.9491 | 94.91% |
| CYP2C9 inhibition | - | 0.8616 | 86.16% |
| CYP2C19 inhibition | - | 0.8316 | 83.16% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.7697 | 76.97% |
| CYP2C8 inhibition | - | 0.7790 | 77.90% |
| CYP inhibitory promiscuity | - | 0.6895 | 68.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5366 | 53.66% |
| Eye corrosion | - | 0.9110 | 91.10% |
| Eye irritation | - | 0.9226 | 92.26% |
| Skin irritation | + | 0.8689 | 86.89% |
| Skin corrosion | - | 0.9804 | 98.04% |
| Ames mutagenesis | - | 0.6729 | 67.29% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9526 | 95.26% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6234 | 62.34% |
| skin sensitisation | + | 0.9333 | 93.33% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.8013 | 80.13% |
| Acute Oral Toxicity (c) | III | 0.7883 | 78.83% |
| Estrogen receptor binding | + | 0.7672 | 76.72% |
| Androgen receptor binding | + | 0.6978 | 69.78% |
| Thyroid receptor binding | + | 0.7797 | 77.97% |
| Glucocorticoid receptor binding | + | 0.7050 | 70.50% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7794 | 77.94% |
| Honey bee toxicity | - | 0.8949 | 89.49% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 94.05% | 91.67% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 93.69% | 95.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.61% | 89.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.09% | 95.50% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 92.18% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.84% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.57% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.10% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.48% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.09% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.21% | 94.45% |
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 | 6436724 |
| LOTUS | LTS0103075 |
| wikiData | Q763802 |