Flemingin F
PubChem CID: 42607551
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| Compound Synonyms | Flemingin F, CHEBI:197099, LMPK12120139, (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| 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=C)CCCCC)C=CccO6)cO)ccc6O))C=O)/C=C/cccccc6))O))))))))))))))))))O |
| 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 | 707.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[5,8-dihydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Inchi Key | WVCACLYXUHSEMC-RMKNXTFCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | flemingin f |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, c/C=C/C(c)=O, cC=CC, cO, cOC |
| Compound Name | Flemingin F |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H26O6/c1-15(2)20(27)11-13-25(3)12-10-18-23(30)19(14-22(29)24(18)31-25)21(28)9-6-16-4-7-17(26)8-5-16/h4-10,12,14,20,26-27,29-30H,1,11,13H2,2-3H3/b9-6+ |
| Smiles | CC(=C)C(CCC1(C=CC2=C(C(=CC(=C2O1)O)C(=O)/C=C/C3=CC=C(C=C3)O)O)C)O |
| 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:9788172360481