Molecule ID: 46885917

IUPAC Name: 2,4-dihydroxy-3-[3-[(1S,5S,6R,8S,9R)-9-hydroxy-5,9-dimethyl-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid

Description: The molecule is a polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a tertiary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.

SMILES: C[C@@]1(O)C[C@@]23C=CC(=O)[C@@](C)(CCC(O)=Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1CC3

SELFIES: [C][C@@][Branch1][C][O][C][C@@][C][=C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Ring1][O][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch2][C][C@@H1][Ring2][Ring1][=N][C][C][Ring2][Ring1][N]

InChI: InChI=1S/C24H29NO7/c1-22(8-7-18(28)25-19-15(26)4-3-14(20(19)29)21(30)31)16-11-13-5-9-24(16,10-6-17(22)27)12-23(13,2)32/h3-4,6,10,13,16,26,29,32H,5,7-9,11-12H2,1-2H3,(H,25,28)(H,30,31)/t13-,16-,22-,23+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 144.0 Ų
- LogP: 2.5