Summary

IMPPAT Phytochemical identifier: IMPHY001047

Phytochemical name: Valerianine

Synonymous chemical names:
valerianine

External chemical identifiers:
CID:442555, ChEBI:9922

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Chemical structure information

SMILES:
COCc1cncc2c1CC[C@@H]2C

InChI:
InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1

InChIKey:
ZRJLCVQCZVXUFB-QMMMGPOBSA-N

DeepSMILES:
COCccnccc6CC[C@@H]5C

Functional groups:
COC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cn1)CCC2

Scaffold Graph/Node level:
C1CC2CCNCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Nicotinic acid alkaloids, Pseudoalkaloids

NP Classifier Class: Pyridine alkaloids, Terpenoid alkaloids

NP-Likeness score: 0.928

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Chemical structure download