5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
PubChem CID: 44257700
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| Compound Synonyms | LMPK12110244 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C26H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMDUKUSNQNWVET-CYKGWVDRSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -2.533 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.339 |
| Compound Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 564.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.494475200000002 |
| Inchi | InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13?,17+,18+,21-,22?,23?,25+,26-/m0/s1 |
| Smiles | C1[C@@H]([C@H](C([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Source_db:cmaup_ingredients