Molecule ID: 9929643

IUPAC Name: (2R,4R,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione

Description: The molecule is a macrolide that is isolated from the cultured broth of Hypomyces subiculosus and shows antifungal activity and inhibits the growth of some human cancer cells. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent, a fungal metabolite and an antifungal agent. It is a macrolide, an enone, an aromatic ether, an epoxide, a diol, a polyketide, a member of phenols and a secondary alpha-hydroxy ketone.

SMILES: COc1cc(O)c2c(c1)[C@H]1O[C@@H]1C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O

SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@H1][O][C@@H1][Ring1][Ring1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][/C][=C][\C][C@H1][Branch1][C][C][O][C][Ring2][Ring1][Ring2][=O]

InChI: InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 1.4