1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one
PubChem CID: 270058
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| Compound Synonyms | 3791-76-2, 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one, Dihydroflavokawin B, 1-(2-Hydroxy-4,6-dimethoxy-phenyl)-3-phenyl-propan-1-one, CHEMBL492166, dihydroflavokawain b, NSC112157, SCHEMBL1937964, DTXSID10296851, BDBM50491167, LMPK12120513, AKOS026670572, NSC-112157, DB-017130, AM-573/21093005, Dihydroflavokawin B (2'-Hydroxy-4',6'-dimethoxydihydrochalcone) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6)OC)))C=O)CCcccccc6 |
| Heavy Atom Count | 21.0 |
| 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 | 325.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P14916 |
| Iupac Name | 1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O4 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAJFQMZJIQDRSX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.583 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.443 |
| Synonyms | lapathone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| 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 | -3.928984542857143 |
| Inchi | InChI=1S/C17H18O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-7,10-11,19H,8-9H2,1-2H3 |
| Smiles | COC1=CC(=C(C(=C1)OC)C(=O)CCC2=CC=CC=C2)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 Anabasis Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pentanema Indicum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Persicaria Lapathifolia (Plant) Rel Props:Reference:ISBN:9788185042145