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Fumigatoside B

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 961585ee-8284-42a6-8a02-813605ff0f75
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name (1R,4S)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-hydroxy-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H33N5O10/c1-13-24(41)35-17-10-6-4-8-15(17)30(44,28(35)33(13)26-22(39)21(38)20(37)19(12-36)45-26)11-18-23(40)32-29(2,43)27-31-16-9-5-3-7-14(16)25(42)34(18)27/h3-10,13,18-22,26,28,36-39,43-44H,11-12H2,1-2H3,(H,32,40)/t13-,18-,19+,20+,21-,22+,26+,28-,29+,30-/m0/s1
InChI Key CFCZBNWOXKZOMD-TUKBVIKSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H33N5O10
Molecular Weight 623.60 g/mol
Exact Mass 623.22274227 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP -1.90

Synonyms

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(1R,4S)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-hydroxy-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
(1R,4R)-4-(((2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-2,3a-dihydroimidazo(1,2-a)indol-4-yl)methyl)-1-hydroxy-1-methyl-2,4-dihydropyrazino(2,1-b)quinazoline-3,6-dione
(1R,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-hydroxy-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
(1R,4S)-4-(((2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-2,3a-dihydroimidazo(1,2-a)indol-4-yl)methyl)-1-hydroxy-1-methyl-2,4-dihydropyrazino(2,1-b)quinazoline-3,6-dione
RefChem:141672
SCHEMBL24925799
CHEBI:206837

2D Structure

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2D Structure of Fumigatoside B

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.81% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.95% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.83% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.17% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.64% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.74% 94.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.41% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 87.80% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 85.65% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.93% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.39% 89.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.28% 96.39%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.62% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.34% 90.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.60% 95.83%

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 122227487
LOTUS LTS0123060
wikiData Q77483699