[2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl] 3,4,5-trihydroxybenzoate
PubChem CID: 148114029
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H16O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRWBFWHBMFSCEM-LEWJYISDSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -4.471 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.683 |
| Compound Name | [2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenyl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.064 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 472.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.709084305882354 |
| Inchi | InChI=1S/C22H16O12/c23-9-5-10(24)16-14(6-9)33-21(20(31)19(16)30)7-1-13(27)18(29)15(4-7)34-22(32)8-2-11(25)17(28)12(26)3-8/h1-6,20-21,23-29,31H/t20-,21+/m0/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)[C@@H]3[C@H](C(=O)C4=C(C=C(C=C4O3)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients