Tinosporinone
PubChem CID: 42607646
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| Compound Synonyms | Tinosporinone, LMPK12120384 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC(C)C1CCC2CCCC2C1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccccc6)OC)))C=O)CC=O)cccccc6)OCO5)))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CC(O)C1CCC2OCOC2C1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O6 |
| Scaffold Graph Node Bond Level | O=C(CC(=O)c1ccc2c(c1)OCO2)c1ccccc1 |
| Inchi Key | YDGCLJLINDCFAM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | tinosporidine, tinosporinone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(C)=O, cOC |
| Compound Name | Tinosporinone |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| 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/C19H18O6/c1-11(18(20)12-4-7-15-17(8-12)25-10-24-15)19(21)14-6-5-13(22-2)9-16(14)23-3/h4-9,11H,10H2,1-3H3 |
| Smiles | CC(C(=O)C1=CC2=C(C=C1)OCO2)C(=O)C3=C(C=C(C=C3)OC)OC |
| 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 Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042114