1,2,3,7-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
PubChem CID: 11972436
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,2,3,7-tetramethoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C23H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBPPUWCOLBWYPO-BSTKLLGTSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.59 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.867 |
| Compound Name | 1,2,3,7-tetramethoxy-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 | 494.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 494.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5144838000000016 |
| Inchi | InChI=1S/C23H26O12/c1-29-11-5-9-10(6-12(11)34-23-20(28)19(27)18(26)15(8-24)35-23)33-13-7-14(30-2)21(31-3)22(32-4)16(13)17(9)25/h5-7,15,18-20,23-24,26-28H,8H2,1-4H3/t15-,18-,19+,20-,23-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients