Dihydrochalcone
PubChem CID: 64802
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,3-diphenylpropan-1-one, Dihydrochalcone, 1083-30-3, 3-Phenylpropiophenone, beta-Phenylpropiophenone, 1,3-Diphenyl-1-propanone, Hydrochalcone, Benzylacetophenone, Hydrocinnamophenone, 1,3-Diphenyl-1-oxopropane, 1-Propanone, 1,3-diphenyl-, Phenethyl phenyl ketone, Phenyl phenethyl ketone, 2-Phenethyl phenyl ketone, 1,3-Diphenyl-3-propanone, .omega.-Benzyl acetophenone, BENZYL ACETOPHENONE, Propiophenone, 3-phenyl-, .beta.-Phenylpropiophenone, omega-Benzyl acetophenone, 1,3-diphenyl-propan-1-one, CHEBI:71231, UNII-H5W525SX7Q, NSC 12245, w-Benzylacetophenone, H5W525SX7Q, 3-Phenyl propiophenone, 3-Phenyl-Propiophenone, MFCD00039563, NSC-12245, 1, 3-Diphenyl-3-propanone, AI3-22096, CHEMBL490512, DTXSID7061481, NSC12245, 3-?Phenylpropiophenone, Benzylacetophenon, ?-Phenylpropiophenone, , A-Phenylpropiophenone, beta-phenyl propiophenone, 1-Benzoyl-2-phenylethane, 1-Propanone,3-diphenyl-, ChemDiv2_000107, b-PHENYLPROPIOPHENONE, 1,3 diphenylpropan-1-one, SCHEMBL30572, 1-Propanone,1,3-diphenyl-, DTXCID7033109, HMS1369E19, Laquo omegaraquo-benzyl acetophenone, AC9766, BDBM50479153, laquo Omegaraquo -benzyl acetophenone, LMPK12120464, AKOS001586597, GS-3688, SY045967, DB-040822, CS-0063340, D5479, EU-0066881, EN300-102554, A801855, SR-01000390066, Q2357209, SR-01000390066-1, Z385416922, 621-467-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=Ccccccc6))))))CCcccccc6 |
| Heavy Atom Count | 16.0 |
| 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 | 209.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P29754 |
| Iupac Name | 1,3-diphenylpropan-1-one |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGGZBXOADPVUPN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.081 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.597 |
| Synonyms | 1,3-Diphenyl-1-oxopropane, Benzyl acetophenone, beta-Phenylpropiophenone, Hydrochalcone, Hydrocinnamophenone, b-Phenylpropiophenone, Β-phenylpropiophenone, .omega.-benzyl acetophenone, 1, 3-Diphenyl-3-propanone, 1,3-Diphenyl-3-propanone, 2',4-Dihydroxy-alpha,beta-dihydrochalcone, 2-Phenethyl phenyl ketone, 3-Phenyl-propiophenone, 3-Phenylpropiophenone, Benzylacetophenone, Dihydrochalcone, Laquo omegaraquo -benzyl acetophenone, Omega-benzyl acetophenone, Phenethyl phenyl ketone, Phenyl phenethyl ketone, W-Benzylacetophenone, dihydrochalcone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | Dihydrochalcone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 210.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.6397112 |
| Inchi | InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 |
| Smiles | C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Retro-dihydrochalcones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19601579 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Ramosissima (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Daemonorops Draco (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all