Flemiflavanone D
PubChem CID: 42607928
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| Compound Synonyms | Flemiflavanone D, 2-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, 2-(3-((3,3-dimethyloxiran-2-yl)methyl)-4-hydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CHEBI:186623, LMPK12140284, 81656-59-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC(CC3CC3)C2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | CC=CCccO)cccc6OCCC6=O)))cccccc6)CCOC3C)C))))))O)))))))))O)))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(CC3CO3)C2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc(CC3CO3)c2)Oc2ccccc21 |
| Inchi Key | NTHBAQJPQOMDRE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | flemiflavanone d |
| Esol Class | Moderately soluble |
| Functional Groups | CC1OC1(C)C, CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Flemiflavanone D |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Gi Absorption | True |
| 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/C25H28O6/c1-13(2)5-7-16-18(27)11-19(28)23-20(29)12-21(30-24(16)23)14-6-8-17(26)15(9-14)10-22-25(3,4)31-22/h5-6,8-9,11,21-22,26-28H,7,10,12H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC(=C(C=C3)O)CC4C(O4)(C)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362300; ISBN:9788185042114