Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003069

Phytochemical name: Samoquasine a

Synonymous chemical names:
Samoquasine A, samoquasine a (a benzoquinazoline alkaloid), samoquasine a

External chemical identifiers:
CID:CID_135465824, ChEMBL:CHEMBL499777, SureChEMBL:SCHEMBL15954512

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Chemical structure information

SMILES:
O=c1[nH]cnc2c1ccc1c2cccc1

InChI:
InChI=1S/C12H8N2O/c15-12-10-6-5-8-3-1-2-4-9(8)11(10)13-7-14-12/h1-7H,(H,13,14,15)

InChIKey:
BJVYARVTSUNBMW-UHFFFAOYSA-N

DeepSMILES:
O=c[nH]cncc6cccc6cccc6

Functional groups:
c=O, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]cnc2c1ccc1ccccc12

Scaffold Graph/Node level:
OC1NCNC2C3CCCCC3CCC12

Scaffold Graph level:
CC1CCCC2C1CCC1CCCCC12

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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: -0.371

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Chemical structure download