Secondary metabolite: Catechin
Summary
Molecular formula: C15H14O6
SMILES: Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)OInChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Phenylpropanoids and polyketidesClass: Flavonoids
Sub class: Flavans
Synonymous chemical names:catechin
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 290.27 |
| Log P | RDKit | 1.55 |
| Topological polar surface area (Å2) | RDKit | 110.38 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 5 |
| Number of carbon atoms | RDKit | 15 |
| Number of heavy atoms | RDKit | 21 |
| Number of heteroatoms | RDKit | 6 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.13 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 12 |
| Number of sp3 hybridized carbon atoms | RDKit | 3 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.2 |
| Shape complexity | RDKit | 0.2 |
| Number of rotatable bonds | SwissADME | 1 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 2 |
| Total number of rings | RDKit | 3 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 0 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 3 |
