Glucinol
PubChem CID: 131752583
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| Compound Synonyms | Glucinol, CHEBI:156275, 1-O-b-D-Glucopyranosyl-myo-inositol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Cyclitols |
| Deep Smiles | CO[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 |
| Description | Occurs in vascular tissues of higher plants. Glucinol is found in anise and potato. |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,4R,5S)-6-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -5.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O11 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCCO2)CC1 |
| Inchi Key | KZSXJTYOPKQNLT-YBVMVLDASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-O-b-D-Glucopyranosyl-myo-inositol, Glucinol, glucinol |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H](C)OC |
| Compound Name | Glucinol |
| 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/c1-21-11-8(19)5(16)9(20)12(23-11)22-10-6(17)3(14)2(13)4(15)7(10)18/h2-20H,1H3/t2?,3-,4+,5-,6-,7-,8-,9+,10?,11-,12+/m0/s1 |
| Smiles | CO[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 |
| 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 Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all