2-Hydroxyastaxanthin
| Internal ID | d5335d04-f291-4127-b4bb-2b4aea897b47 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (5R,6S)-5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H52O5/c1-26(17-13-19-28(3)21-23-32-30(5)35(42)34(41)25-39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(43)37(44)38(45)40(33,9)10/h11-24,34,37-38,41,44-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,37+,38-/m0/s1 |
| InChI Key | FHWKCLRYHASIMG-JXBZEQIMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H52O5 |
| Molecular Weight | 612.80 g/mol |
| Exact Mass | 612.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 7.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| CHEBI:177819 |
| (2R,3S,3'S)-2-Hydroxyastaxanthin |
| (2R,3S,3'S)-2,3,3'-Trihydroxy-beta,beta-carotene-4,4'-dione |
| (5R,6S)-5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | - | 0.8220 | 82.20% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7806 | 78.06% |
| OATP2B1 inhibitior | - | 0.5698 | 56.98% |
| OATP1B1 inhibitior | + | 0.8050 | 80.50% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.7740 | 77.40% |
| P-glycoprotein substrate | - | 0.7199 | 71.99% |
| CYP3A4 substrate | + | 0.6429 | 64.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.8246 | 82.46% |
| CYP2C9 inhibition | - | 0.8815 | 88.15% |
| CYP2C19 inhibition | - | 0.8257 | 82.57% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.8731 | 87.31% |
| CYP2C8 inhibition | - | 0.8619 | 86.19% |
| CYP inhibitory promiscuity | - | 0.9253 | 92.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5520 | 55.20% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.6824 | 68.24% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7394 | 73.94% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7216 | 72.16% |
| skin sensitisation | + | 0.6279 | 62.79% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.8083 | 80.83% |
| Acute Oral Toxicity (c) | III | 0.5554 | 55.54% |
| Estrogen receptor binding | + | 0.8265 | 82.65% |
| Androgen receptor binding | + | 0.7075 | 70.75% |
| Thyroid receptor binding | + | 0.7102 | 71.02% |
| Glucocorticoid receptor binding | + | 0.8226 | 82.26% |
| Aromatase binding | - | 0.4893 | 48.93% |
| PPAR gamma | + | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.8356 | 83.56% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9506 | 95.06% |
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 |
|---|---|---|---|---|
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 91.75% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 88.40% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.03% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.61% | 94.75% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.40% | 91.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.26% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.50% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.71% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.15% | 97.47% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.89% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 91820018 |
| LOTUS | LTS0153413 |
| wikiData | Q76807167 |