Cerasin
PubChem CID: 21680430
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| Compound Synonyms | Cerasin, CHEMBL601679, SCHEMBL1938588, SCHEMBL1938591, LMPK12120284, (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one, 64166-11-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccccc6)OC)))/C=C/C=O)ccO)cccc6OC))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | CWMMCBXYWVPWJL-FNORWQNLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | cerasin |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | Cerasin |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| 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/C18H18O6/c1-22-13-6-4-11(16(10-13)23-2)5-7-14(20)18-15(21)8-12(19)9-17(18)24-3/h4-10,19,21H,1-3H3/b7-5+ |
| Smiles | COC1=CC(=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)O)O)OC |
| 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 Prunus Cerasus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729