1,3,6-trihydroxy-2-[(Z)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID: 11732668
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,6-trihydroxy-2-[(Z)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKFDQABSSOQDOZ-MLPAPPSSSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -3.506 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.971 |
| Compound Name | 1,3,6-trihydroxy-2-[(Z)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-8-(3-methylbut-2-enyl)xanthen-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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.931376548387098 |
| Inchi | InChI=1S/C24H26O7/c1-12(2)5-7-15-20-18(10-17(27)24(15)30-4)31-19-9-16(26)14(8-6-13(3)11-25)22(28)21(19)23(20)29/h5-6,9-10,25-28H,7-8,11H2,1-4H3/b13-6- |
| Smiles | CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)C/C=C(/C)\CO)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients