Flemiwallichin A
PubChem CID: 42607589
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| Compound Synonyms | Flemiwallichin A, LMPK12120203 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CC=CCCCC)C=CccO6)cccc6O))C=O)/C=C/ccO)cccc6O)))))))))))O)))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(2,6-dihydroxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Inchi Key | ADQVUIXAWSHKOY-MDZDMXLPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | flemiwallichin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cC=CC, cO, cOC |
| Compound Name | Flemiwallichin A |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H26O6/c1-15(2)6-5-12-25(3)13-11-17-22(31-25)14-21(29)23(24(17)30)20(28)10-9-16-18(26)7-4-8-19(16)27/h4,6-11,13-14,26-27,29-30H,5,12H2,1-3H3/b10-9+ |
| Smiles | CC(=CCCC1(C=CC2=C(O1)C=C(C(=C2O)C(=O)/C=C/C3=C(C=CC=C3O)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042084