Glyinflanin B
PubChem CID: 480799
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| Compound Synonyms | Glyinflanin B, 142750-23-0, 1-(7-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(4-hydroxy-phenyl)-propane-1,3-dione, DTXSID90162166, CHEMBL2437374, DTXCID9084657, LMPK12120387, 1-(7-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)propane-1,3-dione, 1-(7-hydroxy-2,2-dimethyl-chromen-6-yl)-3-(4-hydroxyphenyl)propane-1,3-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC(C)C1CCC2CCCCC2C1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | Occcccc6))C=O)CC=O)cccC=CCOc6cc%10O)))))C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CC(O)C1CCC2OCCCC2C1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(7-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)propane-1,3-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O5 |
| Scaffold Graph Node Bond Level | O=C(CC(=O)c1ccc2c(c1)C=CCO2)c1ccccc1 |
| Inchi Key | KXBWVUQZNQMUBZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | glyinflanin b |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Glyinflanin B |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| 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 |
| Inchi | InChI=1S/C20H18O5/c1-20(2)8-7-13-9-15(18(24)11-19(13)25-20)17(23)10-16(22)12-3-5-14(21)6-4-12/h3-9,11,21,24H,10H2,1-2H3 |
| Smiles | CC1(C=CC2=CC(=C(C=C2O1)O)C(=O)CC(=O)C3=CC=C(C=C3)O)C |
| 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 Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11140606