Prosogerin B
PubChem CID: 42607554
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| Compound Synonyms | Prosogerin B, (E)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-5-methoxyphenyl)prop-2-en-1-one, CHEBI:193409, LMPK12120144, 70981-47-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC2CCCC2C1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccC=O)/C=C/cccccc6)OCO5)))))))))))ccc6O)))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-5-methoxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1 |
| Inchi Key | ILLNHMJYZGWGBU-DUXPYHPUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | prosogerin b, prosogerin b (2',4'-dihydroxy-5'-methoxy-3,4-methylenedioxy-chalcone |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, c1cOCO1, cO, cOC |
| Compound Name | Prosogerin B |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| 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/C17H14O6/c1-21-16-7-11(13(19)8-14(16)20)12(18)4-2-10-3-5-15-17(6-10)23-9-22-15/h2-8,19-20H,9H2,1H3/b4-2+ |
| Smiles | COC1=C(C=C(C(=C1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3)O)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 Prosopis Cineraria (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042114