Summary

IMPPAT Phytochemical identifier: IMPHY012850

Phytochemical name: Huperzine b

Synonymous chemical names:
huperzine b

External chemical identifiers:
CID:5462442, ChEMBL:CHEMBL245079, ChEBI:5770, ZINC:ZINC000003872828, SureChEMBL:SCHEMBL17272304, MolPort-020-005-695

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Chemical structure information

SMILES:
CC1=C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCCN4)ccc(=O)[nH]3

InChI:
InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1

InChIKey:
YYWGABLTRMRUIT-HWWQOWPSSA-N

DeepSMILES:
CC=C[C@H]Ccc[C@@]C8)[C@@H]6CCCN6))))))ccc=O)[nH]6

Functional groups:
CC(C)=CC, CNC, 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, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 2.015

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Chemical structure download