Summary

IMPPAT Phytochemical identifier: IMPHY008310

Phytochemical name: Hernagine

Synonymous chemical names:
hernagine

External chemical identifiers:
CID:26212854, ZINC:ZINC000014725347, MolPort-005-944-803

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1-c1c(C[C@@H]3NCC2)ccc(c1OC)O

InChI:
InChI=1S/C19H21NO4/c1-22-14-9-11-6-7-20-12-8-10-4-5-13(21)18(23-2)16(10)17(15(11)12)19(14)24-3/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1

InChIKey:
MULATNABYLUECQ-LBPRGKRZSA-N

DeepSMILES:
COccOC))cccc6-ccC[C@@H]6NCC%10)))))cccc6OC)))O

Functional groups:
CNC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.882

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Chemical structure download