4,2',4'-Trihydroxy-3',5'-diprenylchalcone
PubChem CID: 11176827
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| Compound Synonyms | 4,2',4'-Trihydroxy-3',5'-diprenylchalcone, Medicagenin, CHEMBL403930, LMPK12120049, (E)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| 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 | CC=CCcccC=O)/C=C/cccccc6))O))))))))ccc6O))CC=CC)C)))))O)))))))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 | 617.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-(4-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 | RWWHVUOFLZULHS-NTEUORMPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | medicagenin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO |
| Compound Name | 4,2',4'-Trihydroxy-3',5'-diprenylchalcone |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H28O4/c1-16(2)5-10-19-15-22(25(29)21(24(19)28)13-6-17(3)4)23(27)14-9-18-7-11-20(26)12-8-18/h5-9,11-12,14-15,26,28-29H,10,13H2,1-4H3/b14-9+ |
| Smiles | CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)C(=O)/C=C/C2=CC=C(C=C2)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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