1,3,6-trihydroxy-7-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
PubChem CID: 163032744
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,3,6-trihydroxy-7-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSTHXNBLPLPLCE-WDLKPDHMSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.668 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.21 |
| Compound Name | 1,3,6-trihydroxy-7-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.996681348387097 |
| Inchi | InChI=1S/C20H20O11/c1-29-11-2-6-10(4-7(11)22)30-19-13(15(6)25)8(23)3-9(24)14(19)20-18(28)17(27)16(26)12(5-21)31-20/h2-4,12,16-18,20-24,26-28H,5H2,1H3/t12-,16+,17-,18-,20+/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C(=C(C=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 Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients