2,4'-Dihydroxy-4-Methoxydihydrochalcone
PubChem CID: 14157883
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| Compound Synonyms | 2,4'-dihydroxy-4-methoxydihydrochalcone, 3-(2-hydroxy-4-methoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one, SCHEMBL4316064, CHEMBL1081513, CHEBI:180159, LMPK12120601, 98094-90-7, 1-(4-hydroxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-1-propanone |
|---|---|
| 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)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccccc6)O))CCC=O)cccccc6))O |
| Heavy Atom Count | 20.0 |
| 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 | 310.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-(2-hydroxy-4-methoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O4 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RORZHTZYZDZJKG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.391 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.948 |
| Synonyms | 24-dihydroxy-4-methoxydihydrochalcone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 2,4'-Dihydroxy-4-Methoxydihydrochalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3810599999999997 |
| Inchi | InChI=1S/C16H16O4/c1-20-14-8-4-12(16(19)10-14)5-9-15(18)11-2-6-13(17)7-3-11/h2-4,6-8,10,17,19H,5,9H2,1H3 |
| Smiles | COC1=CC(=C(C=C1)CCC(=O)C2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17848630 - 2. Outgoing r'ship
FOUND_INto/from Soymida Febrifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all