1-hydroxy-4,5-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
PubChem CID: 5316768
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-hydroxy-4,5-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C21H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLMSZNWYLZCTEQ-VBLNFAOOSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.055 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.764 |
| Compound Name | 1-hydroxy-4,5-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5649052000000006 |
| Inchi | InChI=1S/C21H22O11/c1-28-10-5-3-4-8-14(24)13-9(23)6-11(19(29-2)20(13)32-18(8)10)30-21-17(27)16(26)15(25)12(7-22)31-21/h3-6,12,15-17,21-23,25-27H,7H2,1-2H3/t12-,15-,16+,17-,21-/m1/s1 |
| Smiles | COC1=CC=CC2=C1OC3=C(C2=O)C(=CC(=C3OC)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 Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients