(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
PubChem CID: 22524488
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | AMJCTDBATIKENQ-VMBLBUQZSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.213056 |
| Inchi | InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19-,20-,21-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C21H20O11 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients