Molecule ID: 11527067

IUPAC Name: [(1R,2S,3R,4R,4aR,8S,8aS)-2-benzoyloxy-3,8-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5-tetrahydronaphthalen-1-yl] pyridine-3-carboxylate

Description: The molecule is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a benzoate ester, a butenolide, a pyridine alkaloid and a member of octahydronaphthalenes.

SMILES: C[C@@]12[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@](C)(/C=C/C3=CC(=O)OC3)[C@H]1CC=C[C@]2(C)O

SELFIES: [C][C@@][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C@][Branch1][C][C][Branch1][=N][/C][=C][/C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@H1][Ring2][Ring2][Ring1][C][C][=C][C@][Ring2][Ring2][#Branch1][Branch1][C][C][O]

InChI: InChI=1S/C33H35NO8/c1-30(16-14-21-18-25(35)40-20-21)24-13-8-15-31(2,38)32(24,3)26(41-29(37)23-12-9-17-34-19-23)27(33(30,4)39)42-28(36)22-10-6-5-7-11-22/h5-12,14-19,24,26-27,38-39H,13,20H2,1-4H3/b16-14+/t24-,26+,27+,30-,31+,32+,33+/m1/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: 3.7