Mallotochromanol
PubChem CID: 190457
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MALLOTOCHROMANOL, 102904-16-5, 1-[3-[(8-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone, 1-(3-((8-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl)ethanone, CHEMBL454327, DTXSID80908116, 1-{6-[(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl}ethan-1-one |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[(8-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C24H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCNSBSLHQZFIMO-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.959 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.412 |
| Compound Name | Mallotochromanol |
| 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 | -4.668960709090911 |
| Inchi | InChI=1S/C24H28O9/c1-9-18(28)16(10(2)25)21(31)13(22(9)32-6)7-12-19(29)14-8-15(27)24(4,5)33-23(14)17(11(3)26)20(12)30/h15,27-31H,7-8H2,1-6H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)CC2=C(C(=C3C(=C2O)CC(C(O3)(C)C)O)C(=O)C)O)O)C(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients