Summary

IMPPAT Phytochemical identifier: IMPHY007969

Phytochemical name: Huperserratinine

Synonymous chemical names:
huperserratinine

External chemical identifiers:
CID:101667576, ZINC:ZINC000036402498

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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)O

InChI:
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/s1

InChIKey:
WGOOPTFIDGLATG-PHMWTQMZSA-N

DeepSMILES:
COcccccc6))CC=O)O[C@H][C@@H]C)C[C@@H][C@@][C@@H]6CC=O)[C@@]5CCCN5CCC%12))))))))))))O

Functional groups:
CC(=O)OC, CC(C)=O, CN(C)C, CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OC1CCCC23CCCN4CCCC42C(=O)CC13

Scaffold Graph/Node level:
OC(CC1CCCCC1)OC1CCCC23CCCN4CCCC42C(O)CC13

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCCC23CCCC4CCCC42C(C)CC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azaspirodecane derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.677

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Chemical structure download