Secondary metabolite: Agaridoxin Summary Molecular formula: C11H14N2O5
SMILES: NC(=O)CC[C@@H](C(=O)O)Nc1ccc(c(c1)O)O InChI: InChI=1S/C11H14N2O5/c12-10(16)4-2-7(11(17)18)13-6-1-3-8(14)9(15)5-6/h1,3,5,7,13-15H,2,4H2,(H2,12,16)(H,17,18)/t7-/m0/s1 InChIKey: SGMDQKBASJSDDV-ZETCQYMHSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic acids and derivatives Class: Carboxylic acids and derivatives
Sub class: Amino acids, peptides, and analogues
Synonymous chemical names: agaridoxin
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 254.24 Log P RDKit 0.23 Topological polar surface area (Å2 ) RDKit 132.88 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 11 Number of heavy atoms RDKit 18 Number of heteroatoms RDKit 7 Number of nitrogen atoms RDKit 2 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 1 Stereochemical complexity RDKit 0.09 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 8 Number of sp3 hybridized carbon atoms RDKit 3 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.27 Shape complexity RDKit 0.27 Number of rotatable bonds SwissADME 6 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 1 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 1
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