(2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 163089420
Connections displayed (default: 10).
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| Topological Polar Surface Area | 253.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C36H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDIGGNGQHOSYOL-HZGHCWRTSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.169 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.422 |
| Compound Name | (2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 704.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 704.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.893484694117651 |
| Inchi | InChI=1S/C36H32O15/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/h1-10,12,22,25,29-30,32-34,36-41,43-44,46-47H,11,13H2/t22-,25-,29-,30+,32-,33-,34+,36+/m1/s1 |
| Smiles | C1[C@@H](OC2=C(C1=O)C(=CC(=C2[C@H]3[C@@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@@H]6[C@@H]([C@@H]([C@H]([C@H](O6)CO)O)O)O)O)C7=CC=C(C=C7)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients