Molecule ID: 52937070

IUPAC Name: (1S,4S,4aS,9aR)-1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one

Description: The molecule is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4, 8 and 9a, a hydroxymethyl group at position 6 and a methyl group at position 4a. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a member of xanthones, a member of phenols, a member of benzyl alcohols, a secondary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.

SMILES: C[C@@]12Oc3cc(CO)cc(O)c3C(=O)[C@@]1(O)[C@@H](O)CC[C@@H]2O

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

InChI: InChI=1S/C15H18O7/c1-14-10(18)2-3-11(19)15(14,21)13(20)12-8(17)4-7(6-16)5-9(12)22-14/h4-5,10-11,16-19,21H,2-3,6H2,1H3/t10-,11-,14-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: -0.5