Summary

IMPPAT Phytochemical identifier: IMPHY012876

Phytochemical name: N-Methylhuperzine B

Synonymous chemical names:
n-methylhuperzine b

External chemical identifiers:
CID:5489404, ChEMBL:CHEMBL3806307

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Chemical structure information

SMILES:
CC1=C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4C)ccc(=O)[nH]3

InChI:
InChI=1S/C17H22N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,8,12-13H,3-4,7,9-10H2,1-2H3,(H,18,20)/t12-,13+,17+/m0/s1

InChIKey:
JCINWKNLTDEYIA-OGHNNQOOSA-N

DeepSMILES:
CC=C[C@H]Ccc[C@@]C8)[C@@H]6CCCN6C)))))))ccc=O)[nH]6

Functional groups:
CC(C)=CC, CN(C)C, c=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c([nH]1)CC1C=CCC23NCCCC13

Scaffold Graph/Node level:
OC1CCC2C(CC3CCCC24NCCCC34)N1

Scaffold Graph level:
CC1CCC2C(C1)CC1CCCC23CCCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Phenanthrolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 1.725

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Chemical structure download