1,5-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
PubChem CID: 5316845
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,5-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C19H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTOLSFASROFSCG-FJMCMGCSSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.849 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.152 |
| Compound Name | 1,5-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 406.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2682679793103455 |
| Inchi | InChI=1S/C19H18O10/c20-6-11-14(23)16(25)17(26)19(29-11)28-10-5-4-7-13(22)12-8(21)2-1-3-9(12)27-18(7)15(10)24/h1-5,11,14,16-17,19-21,23-26H,6H2/t11-,14-,16+,17-,19-/m1/s1 |
| Smiles | C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients