Flemiwallichin F
PubChem CID: 42607549
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| Compound Synonyms | Flemiwallichin F, LMPK12120135 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=CcccO)ccc6O))C=CCO6)C)C/C=C/CO)C)C)))))))))))))/C=C/cccccc6 |
| Heavy Atom Count | 30.0 |
| 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 | 688.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[5,8-dihydroxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methylchromen-6-yl]-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Inchi Key | HBWFDGZENPTKTM-DTICODAZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | flemiwallichin f |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CO, c/C=C/C(c)=O, cC=CC, cO, cOC |
| Compound Name | Flemiwallichin F |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H26O5/c1-24(2,29)13-7-14-25(3)15-12-18-22(28)19(16-21(27)23(18)30-25)20(26)11-10-17-8-5-4-6-9-17/h4-13,15-16,27-29H,14H2,1-3H3/b11-10+,13-7+ |
| Smiles | CC1(C=CC2=C(C(=CC(=C2O1)O)C(=O)/C=C/C3=CC=CC=C3)O)C/C=C/C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042084