5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one
PubChem CID: 162807728
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C20H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTJBJCRARIQVEC-UHZRXMQZSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.755 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.986 |
| Compound Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 418.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3910614666666667 |
| Inchi | InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)13-7-12(23)15-11(22)5-10(6-14(15)29-13)28-20-18(26)16(24)17(25)19(27)30-20/h1-7,16-22,24-27H/t16-,17-,18+,19-,20+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients