(2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one
PubChem CID: 163067764
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWVLLCIFSAKNJE-BWXLTGRJSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.738 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.406 |
| Compound Name | (2S,3S)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(E)-3-methylbut-1-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.327101488888889 |
| Inchi | InChI=1S/C20H20O7/c1-9(2)3-5-11-14(23)8-15-16(17(11)24)18(25)19(26)20(27-15)12-6-4-10(21)7-13(12)22/h3-9,19-24,26H,1-2H3/b5-3+/t19-,20+/m1/s1 |
| Smiles | CC(C)/C=C/C1=C(C2=C(C=C1O)O[C@H]([C@@H](C2=O)O)C3=C(C=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients