Munsericin
PubChem CID: 10403843
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| Compound Synonyms | Munsericin, LMPK12120429, (E)-3-(2,4-dihydroxyphenyl)-1-(2,2-dimethylchromen-6-yl)prop-2-en-1-one, 158991-21-0 |
|---|---|
| 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)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | Occcccc6)O))/C=C/C=O)cccccc6)C=CCO6)C)C |
| Heavy Atom Count | 24.0 |
| 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 | 522.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(2,4-dihydroxyphenyl)-1-(2,2-dimethylchromen-6-yl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2 |
| Inchi Key | CKEDEFCTCYZPGM-QPJJXVBHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | munsericin |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cC=CC, cO, cOC |
| Compound Name | Munsericin |
| Exact Mass | 322.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| 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/C20H18O4/c1-20(2)10-9-15-11-14(5-8-19(15)24-20)17(22)7-4-13-3-6-16(21)12-18(13)23/h3-12,21,23H,1-2H3/b7-4+ |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2)C(=O)/C=C/C3=C(C=C(C=C3)O)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 Mundulea Sericea (Plant) Rel Props:Reference:ISBN:9788172362461