1,3,6-trihydroxy-7-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
PubChem CID: 73354034
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| Compound Synonyms | CHEMBL2436927 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1,3,6-trihydroxy-7-methoxy-2-[(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 | C20H20O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHEOTFNZFFJRMY-DPZUNCSASA-N |
| Fcsp3 | 0.35 |
| Logs | -3.716 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.001 |
| Compound Name | 1,3,6-trihydroxy-7-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.095 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 452.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2084316000000004 |
| Inchi | InChI=1S/C20H20O12/c1-29-10-2-6-9(3-7(10)22)30-11-4-8(23)19(16(26)13(11)14(6)24)32-20-18(28)17(27)15(25)12(5-21)31-20/h2-4,12,15,17-18,20-23,25-28H,5H2,1H3/t12-,15-,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)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