Secondary metabolite: Phellibaumin B Summary Molecular formula: C22H16O9
SMILES: OC(=O)CC1Oc2cc(/C=C/c3ccc(c(c3)O)O)oc(=O)c2c2c1cc(O)c(c2)O InChI: InChI=1S/C22H16O9/c23-14-4-2-10(5-15(14)24)1-3-11-6-19-21(22(29)30-11)13-8-17(26)16(25)7-12(13)18(31-19)9-20(27)28/h1-8,18,23-26H,9H2,(H,27,28)/b3-1+ InChIKey: ZWCIXZKNLVQESJ-HNQUOIGGSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Benzopyrans
Sub class: 2-benzopyrans
Synonymous chemical names: phellibaumin b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 424.36 Log P RDKit 3.21 Topological polar surface area (Å2 ) RDKit 157.66 Number of hydrogen bond acceptors RDKit 8 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 22 Number of heavy atoms RDKit 31 Number of heteroatoms RDKit 9 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.05 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 20 Number of sp3 hybridized carbon atoms RDKit 2 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.09 Shape complexity RDKit 0.09 Number of rotatable bonds SwissADME 4 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 1 Number of aromatic rings RDKit 3 Total number of rings RDKit 4 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 4
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