Molecule ID: 100036

IUPAC Name: 2-(10,12-dihydroxy-3,6,11-trioxo-1,4-dihydronaphtho[2,3-g]isochromen-1-yl)acetamide

Description: The molecule is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and carboxymethyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has a role as a bacterial metabolite and an antineoplastic agent. It is an anthraquinone, a delta-lactone, a primary carboxamide, an organic heterotetracyclic compound and a member of phenols.

SMILES: N=C(O)CC1OC(=O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cccc1C3=O

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

InChI: InChI=1S/C19H13NO7/c20-12(22)6-11-14-7(5-13(23)27-11)4-9-16(18(14)25)19(26)15-8(17(9)24)2-1-3-10(15)21/h1-4,11,21,25H,5-6H2,(H2,20,22)

Molecular Properties:
- Polar Surface Area: 144.0 Ų
- LogP: 1.0