(3R)-4-(2,3-dihydroxyphenyl)-3-methyl-4-oxobutanoic acid
PubChem CID: 92468470
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OC=O)C[C@H]C=O)cccccc6O))O)))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-4-(2,3-dihydroxyphenyl)-3-methyl-4-oxobutanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | SGNALGPYOOQHOT-ZCFIWIBFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | plumbagic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, cC(C)=O, cO |
| Compound Name | (3R)-4-(2,3-dihydroxyphenyl)-3-methyl-4-oxobutanoic acid |
| Exact Mass | 224.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 224.21 |
| 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/C11H12O5/c1-6(5-9(13)14)10(15)7-3-2-4-8(12)11(7)16/h2-4,6,12,16H,5H2,1H3,(H,13,14)/t6-/m1/s1 |
| Smiles | C[C@H](CC(=O)O)C(=O)C1=C(C(=CC=C1)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Reference:ISBN:9788190595216 - 2. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9789327275590