Mallotolerin
PubChem CID: 190458
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| Compound Synonyms | Mallotolerin, 102904-17-6, 1-Butanone, 1-(3-((3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl)-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-3-butenyl)phenyl), 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]butan-1-one, 1-(3-((3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl)-2,4,6-trihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl)butan-1-one, CHEMBL454326, DTXSID40908117, 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-3-butenyl)phenyl]-1-butanone, 1-{3-[(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-(2-hydroxy-3-methylbut-3-en-1-yl)phenyl}butan-1-one |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]butan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C26H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AELVJBIXVGTXMM-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.75 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.761 |
| Compound Name | Mallotolerin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3480188857142865 |
| Inchi | InChI=1S/C26H32O9/c1-7-8-17(28)20-23(32)14(22(31)15(24(20)33)10-18(29)11(2)3)9-16-25(34)19(13(5)27)21(30)12(4)26(16)35-6/h18,29-34H,2,7-10H2,1,3-6H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC(C(=C)C)O)O)CC2=C(C(=C(C(=C2O)C(=O)C)O)C)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients