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(R,R)-Astaxanthin

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c707a174-32d1-4515-90ff-1d98d087a209
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (6R)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-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) CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
SMILES (Isomeric) CC1=C(C(C[C@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@@H](CC2(C)C)O)C)\C)\C)/C)/C
InChI InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m1/s1
InChI Key MQZIGYBFDRPAKN-OXBRSLPGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H52O4
Molecular Weight 596.80 g/mol
Exact Mass 596.38656014 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 10.30

Synonyms

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(3R,3'R)-Astaxanthin
Astaxanthin, (R,R)-
trans-(3R,3'R)-Astaxanthin
8L22ANN83S
3R,3'R-astaxanthin
(3R,3'R)-All-trans-astaxanthin
UNII-8L22ANN83S
60760-95-4
beta,beta-Carotene-4,4'-dione, 3,3'-dihydroxy-, (3R,3'R)-
SCHEMBL17519193
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of (R,R)-Astaxanthin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 92.05% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.38% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 90.33% 94.75%
CHEMBL1870 P28702 Retinoid X receptor beta 89.73% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.47% 96.09%
CHEMBL2004 P48443 Retinoid X receptor gamma 87.16% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.39% 100.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 83.71% 91.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.23% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.02% 92.94%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.90% 95.50%
CHEMBL2581 P07339 Cathepsin D 81.26% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.85% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.71% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.34% 99.23%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 80.07% 92.67%

Plants that contains it

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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.
There are no matching plants.

Cross-Links

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PubChem 12358421
LOTUS LTS0134506
wikiData Q27270688