1,3,4,6,7-pentahydroxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]xanthen-9-one
PubChem CID: 51034839
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1,3,4,6,7-pentahydroxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C18H16O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQACMSAVDRALKZ-DVXDRPHESA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -8.996 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.717 |
| Compound Name | 1,3,4,6,7-pentahydroxy-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.069 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 408.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5934943793103455 |
| Inchi | InChI=1S/C18H16O11/c19-5-1-4-8(2-6(5)20)29-18-9(11(4)22)13(24)10(14(25)16(18)27)17-15(26)12(23)7(21)3-28-17/h1-2,7,12,15,17,19-21,23-27H,3H2/t7-,12+,15-,17+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C4=CC(=C(C=C4O3)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients