Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004450

Phytochemical name: Harmine

Synonymous chemical names:
harmine, Harmine, Harminc

External chemical identifiers:
CID:CID_5280953, ChEMBL:CHEMBL269538, ChEBI:CHEBI:28121, ZINC:ZINC000018847046, FDASRS:4FHH5G48T7, SureChEMBL:SCHEMBL292955

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Chemical structure information

SMILES:
COc1ccc2c(c1)[nH]c1c2ccnc1C

InChI:
InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

InChIKey:
BXNJHAXVSOCGBA-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)[nH]cc5ccnc6C

Functional groups:
c[nH]c, cOC, cnc

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA03004, MSBNK-RIKEN_NPDepo-NGA03003, MSBNK-RIKEN_NPDepo-NGA03002, MSBNK-RIKEN_NPDepo-NGA03001, MSBNK-RIKEN_NPDepo-CB000061, MSBNK-NaToxAq-NA000121, MSBNK-NaToxAq-NA000118, MSBNK-NaToxAq-NA000119, MSBNK-NaToxAq-NA000113, MSBNK-NaToxAq-NA000117, MSBNK-NaToxAq-NA000116, MSBNK-NaToxAq-NA000115, MSBNK-UFZ-WANA309601AD6CPH, MSBNK-NaToxAq-NA000120, MSBNK-UFZ-WANA309603B085PH, MSBNK-UFZ-WANA309625AF82PH, MSBNK-UFZ-WANA309611C9CFPH, MSBNK-Washington_State_Univ-BML81368, MSBNK-Washington_State_Univ-BML81367, MSBNK-Washington_State_Univ-BML81366, MSBNK-Washington_State_Univ-BML81365, MSBNK-Washington_State_Univ-BML01068, MSBNK-Washington_State_Univ-BML01065, MSBNK-Washington_State_Univ-BML01062, MSBNK-Washington_State_Univ-BML01059, MSBNK-Washington_State_Univ-BML01056, MSBNK-Washington_State_Univ-BML01053, MSBNK-NaToxAq-NA000112, MSBNK-UFZ-WANA3096237762PH, MSBNK-UFZ-WANA3096213166PH, MSBNK-UFZ-WANA3096155BE0PH, MSBNK-UFZ-WANA309613D9F1PH, MSBNK-UFZ-WANA309605070APH, MSBNK-NaToxAq-NA000111, MSBNK-NaToxAq-NA000114, MSBNK-NaToxAq-NA000109, MSBNK-Fiocruz-FIO00127, MSBNK-Fiocruz-FIO00126, MSBNK-Fiocruz-FIO00125, MSBNK-Fiocruz-FIO00124, MSBNK-Fiocruz-FIO00123, MSBNK-Fiocruz-FIO00122, MSBNK-Fiocruz-FIO00128, MSBNK-Fiocruz-FIO00121, MSBNK-NaToxAq-NA000110, MSBNK-Athens_Univ-AU288405, MSBNK-Athens_Univ-AU288404, MSBNK-Athens_Univ-AU288403, MSBNK-Athens_Univ-AU288402, MSBNK-Athens_Univ-AU288401, MSBNK-Fiocruz-FIO00120, MSBNK-Fiocruz-FIO00129, MSBNK-Athens_Univ-AU288406, MSBNK-NaToxAq-NA000093, MSBNK-NaToxAq-NA000092, MSBNK-NaToxAq-NA000108, MSBNK-NaToxAq-NA000107, MSBNK-NaToxAq-NA000105, MSBNK-NaToxAq-NA000104, MSBNK-NaToxAq-NA000103, MSBNK-NaToxAq-NA000102, MSBNK-NaToxAq-NA000106, MSBNK-NaToxAq-NA000100, MSBNK-NaToxAq-NA000099, MSBNK-NaToxAq-NA000098, MSBNK-NaToxAq-NA000097, MSBNK-NaToxAq-NA000096, MSBNK-NaToxAq-NA000095, MSBNK-NaToxAq-NA000101, MSBNK-NaToxAq-NA000094

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cnccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.286

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Chemical structure download