3,6,8-trihydroxy-1-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-methoxyxanthen-9-one
PubChem CID: 163185635
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3,6,8-trihydroxy-1-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNSUKASXPDTEFK-ZUFYJRLNSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -4.056 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.846 |
| Compound Name | 3,6,8-trihydroxy-1-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-methoxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.985076548387098 |
| Inchi | InChI=1S/C24H26O7/c1-12(2)16(26)8-6-13(3)5-7-15-21-20(11-18(28)24(15)30-4)31-19-10-14(25)9-17(27)22(19)23(21)29/h5,9-11,16,25-28H,1,6-8H2,2-4H3/b13-5+/t16-/m1/s1 |
| Smiles | CC(=C)[C@@H](CC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)OC)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients