Boesenbergin A
PubChem CID: 6313827
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| Compound Synonyms | boesenbergin A, (E)-1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one, 81943-62-6, (E)-1-(7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl)-3-phenylprop-2-en-1-one, CHEMBL442440, LMPK12120234, (E)-1-(7-Hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-8-yl)-3-phenylprop-2-en-1-one |
|---|---|
| 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)C1CCCC2CCCCC21 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6C=CCO6)C)CCC=CC)C))))))))))C=O)/C=C/cccccc6 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCC2CCCOC21 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cccc2c1OCC=C2 |
| Inchi Key | CTWSWRSNFKNYMF-OUKQBFOZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | boesenbergin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cC=CC, cO, cOC |
| Compound Name | Boesenbergin A |
| Exact Mass | 404.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 404.5 |
| 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/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-23(29-4)17-22(28)24(25(20)30-26)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3/b13-12+ |
| Smiles | CC(=CCCC1(C=CC2=C(C=C(C(=C2O1)C(=O)/C=C/C3=CC=CC=C3)O)OC)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Rotunda (Plant) Rel Props:Reference:ISBN:9788185042114