Summary

IMPPAT Phytochemical identifier: IMPHY014606

Phytochemical name: 7-Methoxyvasicinone

Synonymous chemical names:
7-methoxyvasicinone

External chemical identifiers:
CID:101995828, ZINC:ZINC000146832004

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Chemical structure information

SMILES:
COc1ccc2c(c1)c(=O)n1c(n2)[C@@H](CC1)O

InChI:
InChI=1S/C12H12N2O3/c1-17-7-2-3-9-8(6-7)12(16)14-5-4-10(15)11(14)13-9/h2-3,6,10,15H,4-5H2,1H3/t10-/m1/s1

InChIKey:
MLGIKNSFMKMAAB-SNVBAGLBSA-N

DeepSMILES:
COcccccc6)c=O)ncn6)[C@@H]CC5))O

Functional groups:
CO, c=O, cOC, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2nc2n1CCC2

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCCN21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCC21

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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: 0.079

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Chemical structure download