1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
PubChem CID: 22524439
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | OC[C@H]O[C@@H]OccO)cccc6O))C=O)C)))O))))))[C@@H][C@@H][C@@H]6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O10 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | ZUWXQUMKYTWEHJ-XZXQKGGASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | polygoacetophenoside |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(C)=O, cO, cO[C@@H](C)OC |
| Compound Name | 1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Exact Mass | 346.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 346.29 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H18O10/c1-4(16)8-5(17)2-6(18)13(10(8)20)24-14-12(22)11(21)9(19)7(3-15)23-14/h2,7,9,11-12,14-15,17-22H,3H2,1H3/t7-,9-,11-,12-,14+/m1/s1 |
| Smiles | CC(=O)C1=C(C(=C(C=C1O)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Reynoutria Multiflora (Plant) Rel Props:Reference:ISBN:9788185042138