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2-Hydroxycanthaxanthin

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 3ce7b26a-fc86-476d-8943-0b26a418a9b2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (5S)-5-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)37(42)27-38(43)40(35,9)10/h11-24,38,43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t38-/m0/s1
InChI Key PTEUYSBQIGCBQB-RWADNKMLSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H52O3
Molecular Weight 580.80 g/mol
Exact Mass 580.39164552 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 10.40

Synonyms

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(5S)-5-hydroxy-2,4,4-trimethyl-3-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohex-2-en-1-one
(5S)-5-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
RefChem:87500
100485-10-7

2D Structure

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2D Structure of 2-Hydroxycanthaxanthin

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 95.19% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 93.91% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.64% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 91.38% 83.82%
CHEMBL1870 P28702 Retinoid X receptor beta 90.83% 95.00%
CHEMBL2004 P48443 Retinoid X receptor gamma 89.54% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.45% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.85% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.14% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.77% 86.33%
CHEMBL2061 P19793 Retinoid X receptor alpha 85.40% 91.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.46% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.24% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.18% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.31% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 80.22% 92.97%

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 91819803
LOTUS LTS0116174
wikiData Q76807034