Flemistrictin B
PubChem CID: 42607516
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| Compound Synonyms | Flemistrictin B, (E)-1-(4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one, (E)-1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-phenylprop-2-en-1-one, LMPK12120006, 61235-35-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=Ccccccc6O))CCO5)CO)C)C)))))))))/C=C/cccccc6 |
| Heavy Atom Count | 24.0 |
| 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 | 478.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)CCO2 |
| Inchi Key | VQIOSZCXCDBKPH-CSKARUKUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | flemistrictin b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C(c)=O, cO, cOC |
| Compound Name | Flemistrictin B |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O4/c1-20(2,23)18-12-15-17(24-18)11-9-14(19(15)22)16(21)10-8-13-6-4-3-5-7-13/h3-11,18,22-23H,12H2,1-2H3/b10-8+ |
| Smiles | CC(C)(C1CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=CC=C3)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 Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042114