Molecule ID: 70698384

IUPAC Name: 2-[(1S,4S)-2,2-dimethyl-4-prop-1-en-2-ylcyclopentyl]-1,3,6-trihydroxy-5-methoxyxanthen-9-one

Description: The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a 2,2-dimethyl-4-(prop-1-en-2-yl)cyclopentyl group at position 2, hydroxy groups at positions 1, 3 and 6 and a methoxy group at position 5. It is isolated from the callus of Hypericum perforatum and exhibits antioxidant and antimicrobial activities. It has a role as a radical scavenger, an antimicrobial agent and a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.

SMILES: C=C(C)[C@H]1C[C@H](c2c(O)cc3oc4c(OC)c(O)ccc4c(=O)c3c2O)C(C)(C)C1

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

InChI: InChI=1S/C24H26O6/c1-11(2)12-8-14(24(3,4)10-12)18-16(26)9-17-19(21(18)28)20(27)13-6-7-15(25)23(29-5)22(13)30-17/h6-7,9,12,14,25-26,28H,1,8,10H2,2-5H3/t12-,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 6.0