Saroaspidin C
PubChem CID: 3082649
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| Compound Synonyms | Saroaspidin C, 112663-70-4, 3,5-dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)-4-[[2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one, 3,5-Dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxobutyl)-6-((2,4,6-trihydroxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl)methyl)-2,5-cyclohexadien-1-one, 2,5-Cyclohexadien-1-one, 3,5-dihydroxy-4,4-dimethyl-2-(2-methyl-1-oxobutyl)-6-((2,4,6-trihydroxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl)methyl)-, 3,5-Dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)-4-{[2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)phenyl]methyl}cyclohexa-2,4-dien-1-one, DTXSID30920863, HY-122447 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Dimeric phloroglucinols |
| Deep Smiles | CCCC=O)C=CO)C=CCC6=O))C)C))O))CccO)cC)ccc6O))C=O)CCC))C))))O))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(CC2CCCCC2)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)-4-[[2,4,6-trihydroxy-3-methyl-5-(2-methylbutanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(Cc2ccccc2)=CC1 |
| Inchi Key | GOYXOMCJMHZWTD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | saroaspidin c |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO |
| Compound Name | Saroaspidin C |
| 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/c1-8-11(3)18(27)16-21(30)13(5)20(29)14(22(16)31)10-15-23(32)17(19(28)12(4)9-2)25(34)26(6,7)24(15)33/h11-12,29-33H,8-10H2,1-7H3 |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)CC)(C)C)O)O)C)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 Hypericum Japonicum (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138