Flemiwallichin E
PubChem CID: 42607582
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| Compound Synonyms | Flemiwallichin E, (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one, (E)-1-(4-((2E)-3,7-dimethylocta-2,6-dienyl)-2,3-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one, CHEBI:185410, LMPK12120185, 96657-92-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | C/C=CCcccccc6O))O))C=O)/C=C/cccccc6O))))))))))))))))/CCC=CC)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3-dihydroxyphenyl]-3-(2-hydroxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | UETBQDPDIVULOK-DKVGIESQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | flemiwallichin e |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c/C=C/C(c)=O, cO |
| Compound Name | Flemiwallichin E |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H28O4/c1-17(2)7-6-8-18(3)11-12-20-13-15-21(25(29)24(20)28)23(27)16-14-19-9-4-5-10-22(19)26/h4-5,7,9-11,13-16,26,28-29H,6,8,12H2,1-3H3/b16-14+,18-11+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=CC=C2O)O)O)/C)C |
| 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