Ciceritol
PubChem CID: 10142653
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| Compound Synonyms | ciceritol, (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, (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, (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, CHEBI:191970 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Polysaccharides |
| Deep Smiles | OC[C@H]O[C@H]OC[C@H]O[C@H]O[C@H][C@@H]O)[C@H]O)[C@@H][C@H][C@@H]6O))OC)))O))))))[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of chick pea seeds (Cicer arietinum), lentil seeds (Lens esculenta) and other plant subspecies in the Leguminosae. Ciceritol is found in soy bean and pulses. |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| 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 |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -6.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H34O16 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATDWJHOSZLOQDJ-LMKXGGCJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 7.0 |
| Synonyms | Ciceritol, O-&alpha, -D-galactopyranosyl-(1->6)-O-&alpha, -D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol, ciceritol, pinitol digalactoside-ciceritol |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC, CO[C@H](C)OC |
| Compound Name | Ciceritol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 518.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | 1.7608169999999992 |
| 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 |
| Smiles | 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 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | O-glycosyl compounds |
| Np Classifier Superclass | Saccharides |
- 1. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Reference:ISBN:9788171360536