2-hydroxy-1,6-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
PubChem CID: 14828374
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| Compound Synonyms | CHEMBL511949 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-hydroxy-1,6-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLLIMVPNWOBNEF-GUTCHGCDSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.713 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.56 |
| Compound Name | 2-hydroxy-1,6-dimethoxy-8-[(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 | -3.2184052000000007 |
| Inchi | InChI=1S/C21H22O11/c1-28-8-5-11-14(17(25)15-10(30-11)4-3-9(23)20(15)29-2)12(6-8)31-21-19(27)18(26)16(24)13(7-22)32-21/h3-6,13,16,18-19,21-24,26-27H,7H2,1-2H3/t13-,16-,18+,19-,21-/m1/s1 |
| Smiles | COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(O2)C=CC(=C4OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Kochiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all