2',4',4'-Tri-hydroxy-chalcone
PubChem CID: 129664472
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| Compound Synonyms | 2',4',4'-tri-hydroxy-chalcone |
|---|---|
| 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 | CC1CCCCC1CCCC1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O/C=C/C=CCCC/6=O)))O)O)))))/C=Ccccccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCCCC1CCCC1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z)-5,5-dihydroxy-2-(1-hydroxy-3-phenylprop-2-enylidene)cyclohex-3-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | O=C1CCC=CC1=CC=Cc1ccccc1 |
| Inchi Key | OVLXQOKTMOXPHQ-YIIQQPPASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2',4',4-tri-oh-chalcone |
| Esol Class | Soluble |
| Functional Groups | cC=C/C(O)=C1C=CC(O)(O)CC1=O |
| Compound Name | 2',4',4'-Tri-hydroxy-chalcone |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O4/c16-13(7-6-11-4-2-1-3-5-11)12-8-9-15(18,19)10-14(12)17/h1-9,16,18-19H,10H2/b7-6?,13-12- |
| Smiles | C1C(=O)/C(=C(/C=CC2=CC=CC=C2)\O)/C=CC1(O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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