5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one
PubChem CID: 122178786
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| Compound Synonyms | CHEMBL3581351 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C28H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTJACGGIQKDKBW-VIZOYTHASA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -4.417 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.876 |
| Compound Name | 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[(E)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.369639400000002 |
| Inchi | InChI=1S/C28H36O9/c1-15(8-10-24(31)28(2,3)36-6)7-9-17-18(29)13-21-25(26(17)32)19(30)14-20(37-21)16-11-22(34-4)27(33)23(12-16)35-5/h7,11-13,20,24,29,31-33H,8-10,14H2,1-6H3/b15-7+ |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O)/CCC(C(C)(C)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients