Pleoside
PubChem CID: 44566416
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| Compound Synonyms | pleoside, CHEMBL490704, DTXSID701317645, 24587-97-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | OC[C@H]O[C@@H]OcccOC))ccc6C=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 | 431.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O9 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | XERRGONJPVYTDB-TVKJYDDYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | pleoside |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Pleoside |
| Exact Mass | 344.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 344.31 |
| 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/C15H20O9/c1-6(17)11-8(18)3-7(22-2)4-9(11)23-15-14(21)13(20)12(19)10(5-16)24-15/h3-4,10,12-16,18-21H,5H2,1-2H3/t10-,12-,13+,14-,15-/m1/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)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 Prunus Domestica (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729