2,2'-Dihydroxyastaxanthin
| Internal ID | 6bef7a1b-ca65-45ff-9f6e-434f349d626a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (5R,6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H52O6/c1-25(17-13-19-27(3)21-23-31-29(5)33(41)35(43)37(45)39(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(42)36(44)38(46)40(32,9)10/h11-24,35-38,43-46H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-,37+,38+/m1/s1 |
| InChI Key | YKKUKLUVLWQEBJ-RWLMSABTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H52O6 |
| Molecular Weight | 628.80 g/mol |
| Exact Mass | 628.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| CHEBI:177675 |
| 2,3,2',3'-tetrahydroxy-beta,beta-carotene-4,4'-dione |
| (2R,2'R,3S,3'S)-2,2',3,3'-Tetrahydroxy-beta,beta-carotene-4,4'-dione |
| (2R,3S',2' R,3'S)-2,3,2',3'-tetrahydroxy-beta,beta-carotene-4,4'-dione |
| (5R,6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9740 | 97.40% |
| Caco-2 | - | 0.8280 | 82.80% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8655 | 86.55% |
| OATP2B1 inhibitior | + | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.7894 | 78.94% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.7500 | 75.00% |
| P-glycoprotein substrate | - | 0.8664 | 86.64% |
| CYP3A4 substrate | + | 0.5998 | 59.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.8855 | 88.55% |
| CYP2C9 inhibition | - | 0.7154 | 71.54% |
| CYP2C19 inhibition | - | 0.8246 | 82.46% |
| CYP2D6 inhibition | - | 0.9149 | 91.49% |
| CYP1A2 inhibition | - | 0.8341 | 83.41% |
| CYP2C8 inhibition | - | 0.9365 | 93.65% |
| CYP inhibitory promiscuity | - | 0.7837 | 78.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7876 | 78.76% |
| Carcinogenicity (trinary) | Non-required | 0.5758 | 57.58% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.6482 | 64.82% |
| Skin corrosion | - | 0.8998 | 89.98% |
| Ames mutagenesis | - | 0.6991 | 69.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6676 | 66.76% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5165 | 51.65% |
| skin sensitisation | + | 0.5926 | 59.26% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.8577 | 85.77% |
| Acute Oral Toxicity (c) | III | 0.5646 | 56.46% |
| Estrogen receptor binding | + | 0.7959 | 79.59% |
| Androgen receptor binding | + | 0.6267 | 62.67% |
| Thyroid receptor binding | + | 0.7042 | 70.42% |
| Glucocorticoid receptor binding | + | 0.7762 | 77.62% |
| Aromatase binding | - | 0.4855 | 48.55% |
| PPAR gamma | + | 0.7548 | 75.48% |
| Honey bee toxicity | - | 0.8686 | 86.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 | 94.62% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.95% | 95.56% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 86.73% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.30% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.20% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.04% | 89.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 82.90% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.21% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.55% | 86.33% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.23% | 91.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 91820484 |
| LOTUS | LTS0251209 |
| wikiData | Q76807435 |