1-[3-[[2-Hydroxy-4,6-dimethoxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl] methyl]-2,4,6-trihydroxy-5-methylphenyl]-2-methyl-1-propanone
PubChem CID: 20054950
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| Compound Synonyms | 1-[3-[[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl] methyl]-2,4,6-trihydroxy-5-methylphenyl]-2-methyl-1-propanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | COccCccO)cC)ccc6O))C=O)CC)C))))O))))))cO)ccc6C=O)CC)C))))OC)))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Diphenylmethanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1-[2,4,6-trihydroxy-3-[[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-5-methylphenyl]propan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O8 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2ccccc2)cc1 |
| Inchi Key | QALUILGJCJXZMW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | beta-kosin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 1-[3-[[2-Hydroxy-4,6-dimethoxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl] methyl]-2,4,6-trihydroxy-5-methylphenyl]-2-methyl-1-propanone |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H32O8/c1-10(2)18(26)16-22(30)12(5)20(28)14(23(16)31)9-15-21(29)13(6)24(32-7)17(25(15)33-8)19(27)11(3)4/h10-11,28-31H,9H2,1-8H3 |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)C(C)C)OC)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Hagenia Abyssinica (Plant) Rel Props:Reference:ISBN:9788172361266