1,5-dihydroxy-3-methoxy-8-[(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: 14524491
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 | 1,5-dihydroxy-3-methoxy-8-[(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 | WXFWOAZVJQTYOI-MUFLDDDDSA-N |
| Fcsp3 | 0.48 |
| Logs | -4.174 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.214 |
| Compound Name | 1,5-dihydroxy-3-methoxy-8-[(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 | -2.6480008000000024 |
| Inchi | InChI=1S/C25H28O15/c1-35-8-4-10(27)15-13(5-8)38-23-9(26)2-3-12(16(23)19(15)31)39-25-22(34)20(32)18(30)14(40-25)7-37-24-21(33)17(29)11(28)6-36-24/h2-5,11,14,17-18,20-22,24-30,32-34H,6-7H2,1H3/t11-,14-,17+,18-,20+,21-,22-,24+,25-/m1/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[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)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients