Molecule ID: 23583512

IUPAC Name: [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-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, an organic heterotetracyclic compound, an oxaspiro compound and a pyridine alkaloid.

SMILES: CC1=CCC[C@H]2[C@@]1(C)[C@@H](O)[C@H](O)[C@]1(C)O[C@@]3(COC(=O)C3)C[C@H](OC(=O)c3cccnc3)[C@]21C

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

InChI: InChI=1S/C26H33NO7/c1-15-7-5-9-17-23(15,2)20(29)21(30)25(4)24(17,3)18(11-26(34-25)12-19(28)32-14-26)33-22(31)16-8-6-10-27-13-16/h6-8,10,13,17-18,20-21,29-30H,5,9,11-12,14H2,1-4H3/t17-,18-,20-,21-,23-,24-,25-,26-/m0/s1

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: 1.9