Summary
IMPPAT Phytochemical identifier: IMPHY007969
Phytochemical name: Huperserratinine
Synonymous chemical names:huperserratinine
External chemical identifiers:CID:101667576, ZINC:ZINC000036402498
Chemical structure information
SMILES:
COc1ccc(cc1)CC(=O)O[C@H]1[C@@H](C)C[C@@H]([C@]23[C@@H]1CC(=O)[C@]13CCCN1CCC2)OInChI:
InChI=1S/C25H33NO5/c1-16-13-20(27)24-9-3-11-26-12-4-10-25(24,26)21(28)15-19(24)23(16)31-22(29)14-17-5-7-18(30-2)8-6-17/h5-8,16,19-20,23,27H,3-4,9-15H2,1-2H3/t16-,19+,20-,23-,24+,25-/m0/s1InChIKey:
WGOOPTFIDGLATG-PHMWTQMZSA-NDeepSMILES:
COcccccc6))CC=O)O[C@H][C@@H]C)C[C@@H][C@@][C@@H]6CC=O)[C@@]5CCCN5CCC%12))))))))))))OFunctional groups:
CC(=O)OC, CC(C)=O, CN(C)C, CO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OC1CCCC23CCCN4CCCC42C(=O)CC13Scaffold Graph/Node level:
OC(CC1CCCCC1)OC1CCCC23CCCN4CCCC42C(O)CC13Scaffold Graph level:
CC(CC1CCCCC1)CC1CCCC23CCCC4CCCC42C(C)CC13
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Azaspirodecane derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Lysine alkaloids
NP Classifier Class: Quinolizidine alkaloids
NP-Likeness score: 1.677
Chemical structure download