1D-1-O-Methyl-myo-inositol
PubChem CID: 440078
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| Compound Synonyms | bornesitol, 1D-1-O-Methyl-myo-inositol, (-)-bornesitol, D-(-)-bornesitol, D-bornesitol, 484-71-9, Bornesitol, (-)-, RW8AP5YP8U, 1-o-methyl-d-myo-inositol, D-Myo-inositol, 1-O-methyl-, Inositol, 1-O-methyl-, D-myo-, 1-O-Methyl-myo-inositol, UNII-RW8AP5YP8U, (1R,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol, (1R,2R,3S,4S,5R,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol, D-1-O-Methyl-myo-inositol, SCHEMBL1149881, SCHEMBL1332902, CHEBI:18427, (1R,2S,4R,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol, DTXSID60331468, AKOS030502105, 58769-21-4, C03659, Q4946108, (1R,2R,3S,4S,5R,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentaol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cyclitols |
| Deep Smiles | COC[C@H]O)[C@H]O)C[C@@H][C@H]6O))O))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Occurs in several families of Dicotyledons (CCD) Bornesitol is a cyclitol. It can be found in the gentianaceae and menyanthaceae plant families. Chemically, it is a methyl ether of D-myo-inositol. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 158.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol |
| Prediction Hob | 0.0 |
| Class | Alcohols and polyols |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.2 |
| Superclass | Organooxygen compounds |
| Subclass | Cyclic alcohols and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O6 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSCFFEYYQKSRSV-DQUUFWEPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.089 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.872 |
| Synonyms | (1R,2R,3S,4S,5R,6S)-6-Methoxycyclohexane-1,2,3,4,5-pentol, 1-O-Methyl-myo-inositol, 1D-1-O-Methyl-myo-inositol, Bornesitol, D-(-)-Bornesitol, D-1-O-Methyl-myo-inositol, D-Bornesitol, bornesitol |
| Substituent Name | Cyclitol derivative, Cyclohexanol, Secondary alcohol, Polyol, 1,2-diol, Ether, Dialkyl ether, Hydrocarbon derivative, Aliphatic homomonocyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC |
| Compound Name | 1D-1-O-Methyl-myo-inositol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 194.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 1.0191653999999999 |
| Inchi | InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m1/s1 |
| Smiles | COC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O |
| Nring | 1.0 |
| 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 Acritopappus Longifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Adenocarpus Hispanicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anchusa Azurea (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Borago Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Campylopus Clavatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788172360481 - 7. Outgoing r'ship
FOUND_INto/from Cissus Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eysenhardtia Platycarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rhododendron Maximum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sarracenia Flava (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Tasmannia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Viola Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Virola Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:ISBN:9788172363093