Flemiculosin
PubChem CID: 5385082
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| Compound Synonyms | FLEMICULOSIN, 89354-00-7, DTXSID30419626, (E)-1-(5-hydroxy-2,2,8,8-tetramethylpyrano[2,3-f]chromen-6-yl)-3-phenylprop-2-en-1-one, 6-cinnamoyl-5-hydroxy-2,2,8,8-tetramethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran, (E)-1-(5-hydroxy-2,2,8,8-tetramethylpyrano(2,3-f)chromen-6-yl)-3-phenylprop-2-en-1-one, 6-cinnamoyl-5-hydroxy-2,2,8,8-tetramethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran, NSC381605, DTXCID60370473, LMPK12120232, NSC-381605 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=CccO)cC=CCOc6cc%10OCC)C)C=C6))))))))C)C)))))))/C=C/cccccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CC2CCCOC2C2CCCOC12 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(5-hydroxy-2,2,8,8-tetramethylpyrano[2,3-f]chromen-6-yl)-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cc2c(c3c1OCC=C3)OCC=C2 |
| Inchi Key | NWYOEMWUFSHXQG-ZHACJKMWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | flemiculosin |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cC=CC, cO, cOC |
| Compound Name | Flemiculosin |
| Exact Mass | 388.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 388.5 |
| 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/C25H24O4/c1-24(2)14-12-17-21(27)20(19(26)11-10-16-8-6-5-7-9-16)23-18(22(17)28-24)13-15-25(3,4)29-23/h5-15,27H,1-4H3/b11-10+ |
| Smiles | CC1(C=CC2=C(C(=C3C(=C2O1)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)C |
| 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 Strobilifera (Plant) Rel Props:Reference:ISBN:9788185042114