L-Quebrachitol
PubChem CID: 151108
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| Compound Synonyms | L-Quebrachitol, 642-38-6, Quebrachitol, (-)-Quebrachitol, Quebrachit, L-chiro-Inositol, 2-O-methyl-, 2-O-Methyl-L-chiro-inositol, Brahol, Quebrachitol, (-)-, (1R,2S,3S,4S,5R,6R)-6-Methoxycyclohexane-1,2,3,4,5-pentaol, Inositol, 2-O-methyl-, 2-O-Methyl-chiro-inositol, Quebrachitol, L-, L-(-)-2-O-Methylinositol, Inositol, 2-O-methyl-, L-chiro-, (1R,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol, NSC-26254, 9W4JLQ7I4W, CHEBI:111, 1L-2-O-methyl-chiro-inositol, 3564-07-6, 2-O-methyl-L-chiro-inositol, Brahol, Quebrachit, UNII-9W4JLQ7I4W, Pinitol TMS, NSC-131046, 6-methoxycyclohexane-1,2,3,4,5-pentol, MFCD00021405, SCHEMBL240345, CHEMBL501109, SCHEMBL22975188, D-chiro-Inositol, 2-O-methyl-, DTXSID80957028, CHEBI:170050, DSCFFEYYQKSRSV-FIZWYUIZSA-N, DSCFFEYYQKSRSV-MBXCVVGISA-N, DTXSID601029528, HY-N2375, s3223, AKOS027327479, FQ02486, DA-75114, MS-23047, CS-0022555, C08257, M02437, Q7269871, 2B678708-4698-466E-88D8-3443A058E849 |
|---|---|
| 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 | Widely distributed in plants. L-Quebrachitol is found in mugwort and sea-buckthornberry. |
| 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,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O6 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSCFFEYYQKSRSV-MBXCVVGISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.046 |
| Rotatable Bond Count | 1.0 |
| Logd | -1.845 |
| Synonyms | (-)-Quebrachitol, 1L-2-O-methyl-chiro-inositol, 2-O-Methyl-L-chiro-inositol, Inositol, 2-O-methyl-, L-chiro-, L-chiro-Inositol, 2-O-methyl-, L-Quebrachitol, Quebrachitol, Quebrachitol, (-)-, (-)quebrachitol, (-)quebrachitol[(-)2-o-methylchiroinositol], l-2-o-methyl-chiro-inositol(l-quebrachitol), l-quebrachitol, monomethylether of inositol(quebrachitol), quebrachitol |
| Esol Class | Highly soluble |
| Functional Groups | CO, COC |
| Compound Name | L-Quebrachitol |
| 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?/m0/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 Acalypha Indica (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Abrotanum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Gmelinii (Plant) Rel Props:Reference:ISBN:9788172362089 - 5. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Nilagirica (Plant) Rel Props:Reference:ISBN:9788185042145 - 7. Outgoing r'ship
FOUND_INto/from Artemisia Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cardiospermum Halicacabum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360818 - 11. Outgoing r'ship
FOUND_INto/from Celtis Australis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 12. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:ISBN:9788185042084 - 13. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Reference:ISBN:9788172360481