Molecule ID: 25201450

IUPAC Name: 3,8-dihydroxy-6-methyl-9,10-dioxoanthracen-1-olate

Description: The molecule is a phenolate anion that is the conjugate base of emodin, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a laxative, a tyrosine kinase inhibitor and a plant metabolite. It is a conjugate base of an emodin.

SMILES: Cc1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O

SELFIES: [C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=C][=O]

InChI: InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3/p-1

Molecular Properties:
- Polar Surface Area: 97.7 Ų
- LogP: 3.4