2,5-dihydroxy-1,6-dimethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
PubChem CID: 71747859
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2409389 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2,5-dihydroxy-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 | 0.0 |
| Molecular Formula | C21H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJAITWKHHMHYPJ-AWULYWAKSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.506 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.028 |
| Compound Name | 2,5-dihydroxy-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 | 466.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.080988393939395 |
| Inchi | InChI=1S/C21H22O12/c1-29-10-5-9(32-21-18(28)17(27)14(24)11(6-22)33-21)13-16(26)12-8(31-20(13)15(10)25)4-3-7(23)19(12)30-2/h3-5,11,14,17-18,21-25,27-28H,6H2,1-2H3/t11-,14-,17+,18-,21-/m1/s1 |
| Smiles | COC1=C(C2=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)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Kouitchensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all