Molecule ID: 10405602

IUPAC Name: (1S,9S,10R)-6-hydroxy-16-methyl-10-(3-methylbut-2-enyl)-2-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6,12,16-pentaene-11,14-dione

Description: The molecule is an organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of Ehretia buxifolia, it exhibits antisnake venom activity. It has a role as a metabolite and an antidote. It is an organic heterotetracyclic compound, a cyclic ketone, a cyclic ether and a member of phenols.

SMILES: CC(C)=CC[C@]12C(=O)C=CC(=O)[C@]13CC(C)=C[C@H]2c1cc(O)ccc1O3

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

InChI: InChI=1S/C22H22O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-8,10-11,17,23H,9,12H2,1-3H3/t17-,21-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 3.4