5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
PubChem CID: 11444588
Connections displayed (default: 10).
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C27H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUPKKEQDLNREIM-FLMWOZIFSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.125 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.56 |
| Compound Name | 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 578.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9635230878048797 |
| Inchi | InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22-,23-,26+,27+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prunus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients