Summary

IMPPAT Phytochemical identifier: IMPHY001447

Phytochemical name: Hernovine

Synonymous chemical names:
hernovine

External chemical identifiers:
CID:10425723, ChEMBL:CHEMBL512052, ZINC:ZINC000014725326

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Chemical structure information

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

InChI:
InChI=1S/C18H19NO4/c1-22-17-12(20)4-3-9-7-11-14-10(5-6-19-11)8-13(21)18(23-2)16(14)15(9)17/h3-4,8,11,19-21H,5-7H2,1-2H3/t11-/m0/s1

InChIKey:
YHVSWHLQYUURMP-NSHDSACASA-N

DeepSMILES:
COccO)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: 2.024

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Chemical structure download