8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
PubChem CID: 3001477
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Spicataside, [3,8'-Bi-4H-1-benzopyran]-4,4'-dione, 7'-(beta-D-glucopyranosyloxy)-2,3-dihydro-5,5',7-trihydroxy-2,2'-bis(4-hydroxyphenyl)-, 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C36H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJCNUIUQRDNXFM-YWYCBELZSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -5.237 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.511 |
| Compound Name | 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 702.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.617724709803926 |
| Inchi | InChI=1S/C36H30O15/c37-13-25-30(44)32(46)33(47)36(51-25)50-24-12-21(43)26-20(42)11-22(14-1-5-16(38)6-2-14)48-35(26)28(24)29-31(45)27-19(41)9-18(40)10-23(27)49-34(29)15-3-7-17(39)8-4-15/h1-12,25,29-30,32-34,36-41,43-44,46-47H,13H2/t25-,29?,30-,32+,33-,34?,36-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients