(3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 46211619
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| Compound Synonyms | CHEMBL1094948 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | LXFPGLZWBWQSME-VSVBYZELSA-N |
| Fcsp3 | 0.3181818181818182 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | (3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.2638296 |
| Inchi | InChI=1S/C22H22O10/c23-8-16-19(27)20(28)21(29)22(32-16)31-13-6-14(25)17-15(7-13)30-9-11(18(17)26)5-10-1-3-12(24)4-2-10/h1-7,16,19-25,27-29H,8-9H2/b11-5+/t16-,19-,20+,21-,22-/m1/s1 |
| Smiles | C1/C(=C\C2=CC=C(C=C2)O)/C(=O)C3=C(C=C(C=C3O1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Xlogp | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C22H22O10 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients