Querglanin
PubChem CID: 188923
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| Compound Synonyms | Querglanin, 143519-52-2, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate, DTXSID10931937, 4-Hydroxy-5-methyl-2-(propan-2-yl)phenyl 6-O-(3,4,5-trihydroxybenzoyl)hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1 |
| Deep Smiles | O[C@H][C@H]O)[C@@H]COC=O)cccO)ccc6)O))O))))))))O[C@H][C@@H]6O))OcccC)ccc6CC)C))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O11 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1 |
| Inchi Key | HIQCPXXJKQKGEJ-OXUVVOBNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | querglanin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO, cO[C@@H](C)OC |
| Compound Name | Querglanin |
| Exact Mass | 480.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 480.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C23H28O11/c1-9(2)12-7-13(24)10(3)4-16(12)33-23-21(30)20(29)19(28)17(34-23)8-32-22(31)11-5-14(25)18(27)15(26)6-11/h4-7,9,17,19-21,23-30H,8H2,1-3H3/t17-,19-,20+,21-,23-/m1/s1 |
| Smiles | CC1=CC(=C(C=C1O)C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Quercus Glauca (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145