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Ciceritol

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 7d2f8751-d688-41f5-b7bf-ce326884b8a1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name (1S,2R,3S,4R,5S,6S)-4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol
SMILES (Canonical) COC1C(C(C(C(C1O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1
InChI Key ATDWJHOSZLOQDJ-LMKXGGCJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H34O16
Molecular Weight 518.50 g/mol
Exact Mass 518.18468499 g/mol
Topological Polar Surface Area (TPSA) 269.00 Ų
XlogP -6.90

Synonyms

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CHEBI:191970
(1S,2R,3S,4R,5S,6S)-4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol
(1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol
O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol

2D Structure

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2D Structure of Ciceritol

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 94.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.02% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 88.67% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.56% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 81.82% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.15% 99.17%

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.
Glycine max
Phaseolus vulgaris
Vicia villosa

Cross-Links

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PubChem 10142653
LOTUS LTS0083428
wikiData Q76415184