6-[[2,6-Dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
PubChem CID: 128292
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| Compound Synonyms | 65792-05-4, 6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one, CID 128292, BRN 2195872, 6-((2,6-Dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one, 6-[[2,6-Dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one, 2,4-Cyclohexadien-1-one,6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-, MEGxp0_000406, SCHEMBL2313302, AKOS015965215, 2,4-Cyclohexadien-1-one, 3,5-dihydroxy-6-((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-, 2,4-Cyclohexadien-1-one, 6-((2,6-dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl)methyl)-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-, AC-20174, 2,4-Dihydroxy-5-methyl-6-methoxy-3-[[2,4-dihydroxy-3-methyl-6-oxo-5-(1-oxo-2-methylbutyl)-2,4-cyclohexadienyl]methyl]butyrophenone, 6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methyl-phenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | CCCC=O)ccO)cCCC)C=CC)C=CC6=O))C=O)CCC))C))))O)))O))))ccc6OC)))C))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1CC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC=CC1Cc1ccccc1 |
| Inchi Key | NQGCBDWQKDAGTK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | agrimophol |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO, cOC |
| Compound Name | 6-[[2,6-Dihydroxy-4-methoxy-3-methyl-5-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one |
| Exact Mass | 474.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 474.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2(C(=C(C(=C(C2=O)C(=O)C(C)CC)O)C)O)C)O)C)OC |
| 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 Agrimonia Eupatoria (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729