6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one
PubChem CID: 102247460
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| 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 | CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1 |
| Np Classifier Class | Kavalactones and derivatives |
| Deep Smiles | OC[C@H]O[C@@H]OccO)ccoc6=O)))/C=C/cccccc6)O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1OC(CCC2CCCCC2)CCC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O11 |
| Scaffold Graph Node Bond Level | O=c1oc(C=Cc2ccccc2)ccc1OC1CCCCO1 |
| Inchi Key | WDIZWIYNWPPECY-PMSYKMBQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | equisetumpyrone |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/c, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-2-one |
| Exact Mass | 424.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 424.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C19H20O11/c20-7-13-14(24)15(25)16(26)19(29-13)30-17-12(23)6-9(28-18(17)27)3-1-8-2-4-10(21)11(22)5-8/h1-6,13-16,19-26H,7H2/b3-1+/t13-,14-,15+,16-,19+/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C2=CC(=C(C(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Styrylpyrones |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:ISBN:9788172362300