Molecule ID: 11380214

IUPAC Name: (1S,2R,3S,5Z,7R,8R,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-5-ene-2,7,8-triol

Description: The molecule is a germacrane sesquiterpenoid that is 4,5-epoxygermacra-9Z-ene substituted by hydroxy groups at positions 1, 2 and 6. Isolated from Santolina insularis, it exhibits cytotoxicity against human colon carcinoma cell line. It has a role as a metabolite and an antineoplastic agent. It is a germacrane sesquiterpenoid, a triol and an epoxide.

SMILES: C/C1=C/C[C@@H](C(C)C)[C@@H](O)[C@@H]2O[C@@]2(C)C[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C15H26O4/c1-8(2)10-6-5-9(3)12(17)11(16)7-15(4)14(19-15)13(10)18/h5,8,10-14,16-18H,6-7H2,1-4H3/b9-5-/t10-,11+,12+,13+,14-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 73.2 Ų
- LogP: 0.8