8-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 53324305
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| Compound Synonyms | CHEMBL1643080 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | SENCXQGUCJRSOW-XCDBZWPYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | 8-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.148 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 564.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 8-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.099575200000001 |
| Inchi | InChI=1S/C26H28O14/c27-7-16-19(33)20(34)23(40-25-24(35)26(36,8-28)9-37-25)22(39-16)18-13(31)5-12(30)17-14(32)6-15(38-21(17)18)10-1-3-11(29)4-2-10/h1-6,16,19-20,22-25,27-31,33-36H,7-9H2/t16-,19-,20+,22+,23-,24-,25-,26+/m1/s1 |
| Smiles | C1[C@]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)(CO)O |
| Xlogp | -1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H28O14 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients