Molecule ID: 25053702

IUPAC Name: (2S)-6,8-dimethoxy-2-methyl-2-[2-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]ethyl]chromen-5-ol

Description: The molecule is a sesquiterpenoid that is 6,8-dimethoxy-2,2-dimethyl-2H-chromen-5-ol in which the hydrogen of one of the methyl groups at position 2 is replaced by a [(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]methyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and shows moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, a member of chromenes, a member of phenols and an aromatic ether.

SMILES: COc1cc(OC)c2c(c1O)C=C[C@](C)(CC[C@@]1(C)CCC=C(C)[C@H]1C)O2

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

InChI: InChI=1S/C23H32O4/c1-15-8-7-10-22(3,16(15)2)12-13-23(4)11-9-17-20(24)18(25-5)14-19(26-6)21(17)27-23/h8-9,11,14,16,24H,7,10,12-13H2,1-6H3/t16-,22-,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 47.9 Ų
- LogP: 5.4