2-[(3R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one
PubChem CID: 86287430
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(3R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C25H28O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLJUCXMVRPAONX-OHYANVNISA-N |
| Fcsp3 | 0.48 |
| Logs | -4.366 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.909 |
| Compound Name | 2-[(3R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.143 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 568.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.427500800000003 |
| Inchi | InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14-,18-,20?,21-,22?,23+,24-,25-/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)C4[C@@H](C([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients