3,8-dihydroxy-5-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
PubChem CID: 11968853
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3,8-dihydroxy-5-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C25H28O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USBLWLBBDROWFR-CENUTXNQSA-N |
| Fcsp3 | 0.48 |
| Logs | -4.173 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.26 |
| Compound Name | 3,8-dihydroxy-5-methoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6480008000000015 |
| Inchi | InChI=1S/C25H28O15/c1-35-11-3-2-9(27)15-19(31)16-12(38-23(11)15)4-8(26)5-13(16)39-25-22(34)20(32)18(30)14(40-25)7-37-24-21(33)17(29)10(28)6-36-24/h2-5,10,14,17-18,20-22,24-30,32-34H,6-7H2,1H3/t10-,14-,17+,18-,20+,21-,22-,24+,25-/m1/s1 |
| Smiles | COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stillingia Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients