Cornoside
PubChem CID: 3084796
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| Compound Synonyms | Cornoside, 40661-45-8, 4-hydroxy-4-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexa-2,5-dien-1-one, 4-hydroxy-4-(2-((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyethyl)cyclohexa-2,5-dien-1-one, DTXSID10961052, E88789, 2-(1-Hydroxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl hexopyranoside, 4-Hydroxy-4-(2-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)ethyl)cyclohexa-2,5-dien-1-one, 4-HYDROXY-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}ETHYL)CYCLOHEXA-2,5-DIEN-1-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Phenylethanoids |
| Deep Smiles | OC[C@@H]O[C@H]OCCCO)C=CC=O)C=C6)))))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Cornoside is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Cornoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Cornoside can be found in olive, which makes cornoside a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC(CCOC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-hydroxy-4-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexa-2,5-dien-1-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(CCOC2CCCCO2)C=C1 |
| Inchi Key | VTVARPTUBCBNJX-WJTVCTBASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Cornoside, cornoside |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)OC, O=C1C=CCC=C1 |
| Compound Name | Cornoside |
| Kingdom | Organic compounds |
| Exact Mass | 316.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 316.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1 |
| Smiles | C1=CC(C=CC1=O)(CCO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | O-glycosyl compounds |
| Np Classifier Superclass | Phenylethanoids (C6-C2) |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Eurya Japonica (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:fooddb_chem_all