Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	64760
Common Name:	9-methoxycanthin-6-one
Systematic Name:	9-methoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one
Synonyms:	13-methoxy-1,6-diazatetracyclo[7.6.1.0(5,16).0(10,15)]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one; 8-methoxycanthin-6-one [PubChem Synonyms]
Exact Mass:	250.0742 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H10N2O2
InChIKey:	OWCRARVHWCCRAG-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire class:	Indolonaphthyridine alkaloids
ClassyFire subclass:	Indolonaphthyridine alkaloids
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COc1ccc2c3ccnc4ccc(=O)n(c2c1)c34
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9881423
CHEBI ID:	66699
Plant Metabolite Hub(Pmhub):	MS000012675

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.