Molecule ID: 461128

IUPAC Name: (16S,17R,18S)-18-hydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one

Description: The molecule is an organic heterotetracyclic compound that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a hydroxy group at position 12, methyl groups at positions 6, 6, 10 and 11 and a propyl group at position 4 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum lanigerum var austrocoriaceum and Calophyllum brasiliense, it exhibits potent activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a delta-lactone, a cyclic ether, a secondary alcohol and an organic heterotetracyclic compound.

SMILES: CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3O

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

InChI: InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 65.0 Ų
- LogP: 3.8