fagopyritol A1
PubChem CID: 9840967
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| Compound Synonyms | fagopyritol A1, O-alpha-D-galactopyranosyl-(1->3)-1D-chiro-inositol, CHEBI:156276, VCWMRQDBPZKXKG-FDYPKGGJSA-N, DTXSID501317413, (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl alpha-D-galactopyranoside, (1R,2S,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol, 209287-65-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Cyclitols |
| Deep Smiles | OC[C@H]O[C@H]OC[C@H]O)[C@@H]O)C[C@@H][C@@H]6O))O))O))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -5.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O11 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCCO2)CC1 |
| Inchi Key | VCWMRQDBPZKXKG-FDYPKGGJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | fagopyritol a1 |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)OC |
| Compound Name | fagopyritol A1 |
| Exact Mass | 342.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 342.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6+,7+,8-,9+,10-,11?,12-/m1/s1 |
| Smiles | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@@H]([C@@H]2O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polyols |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11093720