Molecule ID: 122391254

IUPAC Name: (1R,5R,6R)-1-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-4-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

Description: The molecule is a class I yanuthone that is yanuthone F in which the hydroxy group attached to the epoxycyclohexenone ring has been converted into the corresponding beta-D-glucoside. It has a role as an Aspergillus metabolite. It is a class I yanuthone and a beta-D-glucoside. It derives from a yanuthone F.

SMILES: CC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CO)O[C@@H]2[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C28H42O9/c1-16(8-6-10-18(3)14-29)7-5-9-17(2)11-12-28-21(31)13-19(4)25(26(28)37-28)36-27-24(34)23(33)22(32)20(15-30)35-27/h7,10-11,13,20,22-27,29-30,32-34H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t20-,22-,23+,24-,25-,26-,27+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 1.8