[(Z)-4-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-7-methoxy-9-oxoxanthen-2-yl]-2-methylbut-2-enyl] acetate
PubChem CID: 11421303
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-4-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-7-methoxy-9-oxoxanthen-2-yl]-2-methylbut-2-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C31H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOQPQEKMOLGUPY-PAUOAVIZSA-N |
| Fcsp3 | 0.3548387096774194 |
| Logs | -2.841 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.607 |
| Compound Name | [(Z)-4-[8-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-7-methoxy-9-oxoxanthen-2-yl]-2-methylbut-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.746691225641027 |
| Inchi | InChI=1S/C31H36O8/c1-17(2)8-7-9-18(3)10-13-22-27-25(15-24(34)31(22)37-6)39-26-14-23(33)21(29(35)28(26)30(27)36)12-11-19(4)16-38-20(5)32/h8,10-11,14-15,33-35H,7,9,12-13,16H2,1-6H3/b18-10+,19-11- |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)C/C=C(/C)\COC(=O)C)O)O)OC)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients