Summary

IMPPAT Phytochemical identifier: IMPHY011606

Phytochemical name: Vasicine

Synonymous chemical names:
l-peganine, peganine, vasicine, vasicine (peganine), vasicine(peganine)

External chemical identifiers:
CID:442929, ChEMBL:CHEMBL1456364, ChEBI:7949, ZINC:ZINC000018286095, MolPort-002-506-916

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Chemical structure information

SMILES:
O[C@@H]1CCN2C1=Nc1ccccc1C2

InChI:
InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1

InChIKey:
YIICVSCAKJMMDJ-SNVBAGLBSA-N

DeepSMILES:
O[C@@H]CCNC5=Ncccccc6C%10

Functional groups:
CO, cN=C(C)N(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CN1CCCC1=N2

Scaffold Graph/Node level:
C1CCC2NC3CCCN3CC2C1

Scaffold Graph level:
C1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: 0.678

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Chemical structure download