Pinocembrin chalcone
PubChem CID: 6474295
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| Compound Synonyms | Pinocembrin chalcone, 4197-97-1, 2',4',6'-Trihydroxychalcone, 246TRIHYDROXYCHALCONE, (E)-3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one, CHEMBL129371, CHEBI:80484, 82451-30-7, (2E)-3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one, 2-Propen-1-one, 3-phenyl-1-(2,4,6-trihydroxyphenyl)-, (E)-, 3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one, Pinocembrinchalcone, Spectrum5_001768, BSPBio_001710, SCHEMBL675431, DTXSID101343555, 2'',4'',6''-trihydroxychalcone, HY-N7515, BDBM50042976, LMPK12120243, AKOS040760636, 2, ,4, ,6, -TRIHYDROXYCHALCONE, NCGC00179067-01, MS-23608, CS-0131122, E80735, 3-Phenyl-1-(2,4,6-trihydroxy-phenyl)-propenone, (E)-3-Phenyl-1-(2,4,6-trihydroxy-phenyl)-propenone, Q27149535 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OcccO)ccc6)O))C=O)/C=C/cccccc6 |
| Heavy Atom Count | 19.0 |
| 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 | 321.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P12527, P23219, O42713, Q63921, P31639, P13866 |
| Iupac Name | (E)-3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | LOYXTWZXLWHMBX-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | pinocembrin chalcone |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(c)=O, cO |
| Compound Name | Pinocembrin chalcone |
| Exact Mass | 256.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.25 |
| 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/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H/b7-6+ |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2O)O)O |
| 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 Abrus Fruticulosus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Populus Deltoides (Plant) Rel Props:Reference:ISBN:9788185042145