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Adonixanthin diglucoside

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 9e2c64f9-f6a4-4479-9523-31f010997406
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (6S)-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one
SMILES (Canonical) CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC3=C(C(=O)C(CC3(C)C)OC4C(C(C(C(O4)CO)O)O)O)C)C)C
SMILES (Isomeric) CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C(=O)[C@H](CC3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)/C)/C
InChI InChI=1S/C52H74O13/c1-30(17-13-19-32(3)21-23-37-34(5)25-36(26-51(37,7)8)62-49-47(60)45(58)43(56)40(28-53)64-49)15-11-12-16-31(2)18-14-20-33(4)22-24-38-35(6)42(55)39(27-52(38,9)10)63-50-48(61)46(59)44(57)41(29-54)65-50/h11-24,36,39-41,43-50,53-54,56-61H,25-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+/t36-,39+,40-,41-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1
InChI Key XLDISQUNHMNBJO-HBVRACHKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H74O13
Molecular Weight 907.10 g/mol
Exact Mass 906.51294241 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 7.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Adonixanthin diglucoside

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 97.96% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.41% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.09% 89.34%
CHEMBL1937 Q92769 Histone deacetylase 2 90.36% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.70% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.27% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.91% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.89% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.64% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.42% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.81% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 84.55% 94.73%
CHEMBL1870 P28702 Retinoid X receptor beta 84.36% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.78% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.62% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.01% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.70% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 81.56% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 81.03% 91.49%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.40% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.15% 97.36%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102155285
LOTUS LTS0073659
wikiData Q77375793