Molecule ID: 15596091

IUPAC Name: (1R,2S)-1,11-dihydroxy-5-methyl-8-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

Description: The molecule is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one bearing hydroxy substituents at positions 1 and 11 as well as a prop-1-en-2-yl group at position 2, a methyl substituent at position 5 and a 3,3-dimethylallyl group at position 8. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of phenols, a cyclic ketone and a pyranoxanthene.

SMILES: C=C(C)[C@H]1COc2c(C)cc3oc4c(CC=C(C)C)ccc(O)c4c(=O)c3c2[C@@H]1O

SELFIES: [C][=C][Branch1][C][C][C@H1][C][O][C][=C][Branch1][C][C][C][=C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][C][Branch1][C][O][=C][Ring1][N][C][=Branch1][C][=O][C][Ring1][P][=C][Ring2][Ring1][=Branch1][C@@H1][Ring2][Ring1][#Branch2][O]

InChI: InChI=1S/C25H26O5/c1-12(2)6-7-15-8-9-17(26)19-23(28)20-18(30-25(15)19)10-14(5)24-21(20)22(27)16(11-29-24)13(3)4/h6,8-10,16,22,26-27H,3,7,11H2,1-2,4-5H3/t16-,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 76.0 Ų
- LogP: 5.9