Secondary metabolite: Daldinan B Summary Molecular formula: C19H19NO7
SMILES: COc1cc(C)cc(c1O)C1c2cc(O)cc(c2C(=O)N1CC(=O)O)OC InChI: InChI=1S/C19H19NO7/c1-9-4-12(18(24)14(5-9)27-3)17-11-6-10(21)7-13(26-2)16(11)19(25)20(17)8-15(22)23/h4-7,17,21,24H,8H2,1-3H3,(H,22,23) InChIKey: MBLXGHZGBFIPBW-UHFFFAOYSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organoheterocyclic compounds Class: Indoles and derivatives
Sub class: Indolyl carboxylic acids and derivatives
Synonymous chemical names: daldinan b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 373.36 Log P RDKit 2.05 Topological polar surface area (Å2 ) RDKit 116.53 Number of hydrogen bond acceptors RDKit 6 Number of hydrogen bond donors RDKit 3 Number of carbon atoms RDKit 19 Number of heavy atoms RDKit 27 Number of heteroatoms RDKit 8 Number of nitrogen atoms RDKit 1 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 14 Number of sp3 hybridized carbon atoms RDKit 5 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.26 Shape complexity RDKit 0.26 Number of rotatable bonds SwissADME 5 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
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