Molecule ID: 25181412

IUPAC Name: 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one

Description: The molecule is a labdane diterpenoid that is 7,11,13-labdatrien-16,15-olide substituted by a hydroxy group at position 7 and an oxo group at position 6. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a labdane diterpenoid, a butenolide, an enol, an enone and a member of octahydronaphthalenes.

SMILES: CC1=C(O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)OC1

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

InChI: InChI=1S/C20H26O4/c1-12-14(7-6-13-10-15(21)24-11-13)20(4)9-5-8-19(2,3)18(20)17(23)16(12)22/h6-7,10,14,18,22H,5,8-9,11H2,1-4H3/b7-6+/t14-,18-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 3.5