Glabrachalcone
PubChem CID: 42607548
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| Compound Synonyms | Glabrachalcone, CHEMBL2043073, SCHEMBL16694586, SCHEMBL16694587, LMPK12120127, (E)-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one, (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one, 87457-88-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccOC))ccc6/C=C/C=O)cccccc6O))C=CCO6)C)C))))))))))))))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Inchi Key | JNBKPNKHWDVXRA-SOFGYWHQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | glabrachalcone |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cC=CC, cO, cOC |
| Compound Name | Glabrachalcone |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| 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/C23H24O6/c1-23(2)11-10-16-18(29-23)9-7-15(22(16)25)17(24)8-6-14-12-20(27-4)21(28-5)13-19(14)26-3/h6-13,25H,1-5H3/b8-6+ |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC(=C(C=C3OC)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
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788172363178