1-[3-[[3-Acetyl-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-but-3-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone
PubChem CID: 453446
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| Compound Synonyms | CHEMBL487406, 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-3-butenyl)phenyl]ethanone, 1-[3-[[3-acetyl-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-but-3-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone, 3-(3-Methyl-2-hydroxybut-3-enyl)-5-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-phloracetophenone |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[[3-acetyl-2,4,6-trihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C24H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHJHGMUZKYPKJU-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.07 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.294 |
| Compound Name | 1-[3-[[3-Acetyl-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-but-3-enyl)phenyl]methyl]-2,6-dihydroxy-4-methoxy-5-methyl-phenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.798560709090911 |
| Inchi | InChI=1S/C24H28O9/c1-9(2)16(27)8-14-20(29)13(21(30)18(12(5)26)22(14)31)7-15-23(32)17(11(4)25)19(28)10(3)24(15)33-6/h16,27-32H,1,7-8H2,2-6H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)C(=O)C)O)CC(C(=C)C)O)O)O)C(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients