Molecule ID: 44569353

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

Description: The molecule is a labdane diterpenoid that is 15,16-epoxy-7,11,13(16)14-labdatetraen-6-one substituted by a hydroxy group at position 9. 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 member of furans, an enone, a tertiary alcohol, a labdane diterpenoid and a member of hexahydronaphthalenes.

SMILES: CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)/C=C/c1ccoc1

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

InChI: InChI=1S/C20H26O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h6-7,10-13,17,22H,5,8-9H2,1-4H3/b10-6+/t17-,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 50.4 Ų
- LogP: 3.6