Praecanson A
PubChem CID: 9999819
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| Compound Synonyms | Praecanson A, CHEBI:73782, 9,2',6'-trimethoxy-6'',6''-dimethylpyrano-(3',4':2'',3'')-chalcone, (2Z)-3-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-methoxy-1-phenylprop-2-en-1-one, (Z)-3-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-methoxy-1-phenylprop-2-en-1-one, LMPK12120392, 74517-76-3, Q27144106 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCC2CCCCC2C1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CO/C=CC=O)cccccc6))))))))/ccOC))cccc6OC)))C=CCO6)C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCC2OCCCC2C1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-methoxy-1-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)C=CCO2)c1ccccc1 |
| Inchi Key | CDFJITYOZNLONM-UYRXBGFRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | praecansone a |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)/C=C(/c)OC, cC=CC, cOC |
| Compound Name | Praecanson A |
| Exact Mass | 380.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| 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/C23H24O5/c1-23(2)12-11-16-18(28-23)14-20(26-4)21(22(16)27-5)19(25-3)13-17(24)15-9-7-6-8-10-15/h6-14H,1-5H3/b19-13- |
| Smiles | CC1(C=CC2=C(C(=C(C=C2O1)OC)/C(=C/C(=O)C3=CC=CC=C3)/OC)OC)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
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