Cerasinone
PubChem CID: 42608054
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cerasinone, 7-Hydroxy-2',4',5-trimethoxyflavanone, (2S)-2-(2,4-Dimethoxyphenyl)-2,3-dihydro-7-hydroxy-5-methoxy-4H-1-benzopyran-4-one, CHEBI:175210, 64166-14-9, LMPK12140530, 2-(2,4-dimethoxyphenyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one |
|---|---|
| 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 | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6)OC)))CCC=O)ccO6)cccc6OC))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Prunus cerasus (cherry). Cerasinone is found in fruits and sour cherry. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,4-dimethoxyphenyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | JVUGHKAZGNYYCA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 7-Hydroxy-2',4',5-trimethoxyflavanone, Cerasinone, cerasinone |
| Substituent Name | 5-methoxyflavonoid-skeleton, 4p-methoxyflavonoid-skeleton, 2p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavanone, 7-hydroxyflavonoid, Flavan, Chromone, M-dimethoxybenzene, Dimethoxybenzene, 1-benzopyran, Methoxyphenol, Benzopyran, Chromane, Methoxybenzene, Aryl alkyl ketone, Aryl ketone, Phenol ether, Anisole, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Cerasinone |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H18O6/c1-21-11-4-5-12(14(8-11)22-2)15-9-13(20)18-16(23-3)6-10(19)7-17(18)24-15/h4-8,15,19H,9H2,1-3H3 |
| Smiles | COC1=CC(=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 5-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all