fagopyritol B1
PubChem CID: 9906026
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | fagopyritol B1, 2-O-alpha-D-galactopyranosyl-D-chiro-inositol, O-alpha-D-galactopyranosyl-(1->2)-1D-chiro-inositol, SCHEMBL5670772, CHEBI:133330, 2-O-alpha-D-galactosyl-D-chiro-inositol, O-alpha-D-galactosyl-(1->2)-1D-chiro-inositol, (1S,2S,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl alpha-D-galactopyranoside, (1s,2r,4r,5s)-6-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
|---|---|
| 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 | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,4R,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
| Prediction Hob | 0.0 |
| 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 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCWMRQDBPZKXKG-KZMAIVIWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.032 |
| Rotatable Bond Count | 3.0 |
| Logd | -2.991 |
| Synonyms | fagopyritol b1 |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)OC |
| Compound Name | fagopyritol B1 |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | 1.8204586000000003 |
| 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 |
| Nring | 2.0 |
| 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:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients