3-(3,5-Dihydroxy-4-methoxyphenyl)-1-(2,4-dihydroxyphenyl)-3-hydroxypropan-1-one
PubChem CID: 42607727
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| Compound Synonyms | SCHEMBL7197896, LMPK12120586 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COccO)cccc6O)))CCC=O)cccccc6O)))O)))))))O |
| Heavy Atom Count | 23.0 |
| 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 | 390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,5-dihydroxy-4-methoxyphenyl)-1-(2,4-dihydroxyphenyl)-3-hydroxypropan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O7 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)c1ccccc1 |
| Inchi Key | GSFXRVSLBASDFL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | gliricidol |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | 3-(3,5-Dihydroxy-4-methoxyphenyl)-1-(2,4-dihydroxyphenyl)-3-hydroxypropan-1-one |
| Exact Mass | 320.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 320.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H16O7/c1-23-16-14(21)4-8(5-15(16)22)11(18)7-13(20)10-3-2-9(17)6-12(10)19/h2-6,11,17-19,21-22H,7H2,1H3 |
| Smiles | COC1=C(C=C(C=C1O)C(CC(=O)C2=C(C=C(C=C2)O)O)O)O |
| 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 Gliricidia Sepium (Plant) Rel Props:Reference:ISBN:9788185042114