5-hydroxy-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: 163085820
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-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 | 0.3 |
| Molecular Formula | C23H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGJBUXQEYDEVAL-LAXSQCEBSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -3.35 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.333 |
| Compound Name | 5-hydroxy-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 | 510.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 510.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.384955377777779 |
| Inchi | InChI=1S/C23H26O13/c1-30-10-5-8-14(25)13-9(6-11(31-2)21(32-3)22(13)33-4)34-19(8)18(29)20(10)36-23-17(28)16(27)15(26)12(7-24)35-23/h5-6,12,15-17,23-24,26-29H,7H2,1-4H3/t12-,15-,16+,17-,23+/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O)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