Purpuritenin A
PubChem CID: 11022691
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| Compound Synonyms | Purpuritenin A, DTXSID101162470, LMPK12120033, 83728-90-9, (2E)-1-(4-Methoxy-5-benzofuranyl)-3-(4-methylphenyl)-2-propen-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccccc6cco5)))))))C=O)/C=C/cccccc6))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(4-methoxy-1-benzofuran-5-yl)-3-(4-methylphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H16O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2occc2c1 |
| Inchi Key | JAZVSCKRKREELH-VQHVLOKHSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | purpuritenin a |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cOC, coc |
| Compound Name | Purpuritenin A |
| Exact Mass | 292.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.3 |
| 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/C19H16O3/c1-13-3-5-14(6-4-13)7-9-17(20)15-8-10-18-16(11-12-22-18)19(15)21-2/h3-12H,1-2H3/b9-7+ |
| Smiles | CC1=CC=C(C=C1)/C=C/C(=O)C2=C(C3=C(C=C2)OC=C3)OC |
| 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 Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788185042114