Molecule ID: 6438355

IUPAC Name: (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Description: The molecule is a polyketide isolated from fungi that is a potent inhibitor of fungal and mammalian squalene synthase. It has a role as an EC 2.5.1.21 (squalene synthase) inhibitor and a fungal metabolite. It is a tricarboxylic acid, an acetate ester, a cyclic ketal, an oxabicycloalkane, a tertiary alcohol and a polyketide.

SMILES: C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1

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

InChI: InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1

Molecular Properties:
- Polar Surface Area: 223.0 Ų
- LogP: 4.9