Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004482

Phytochemical name: Harman

Synonymous chemical names:
harman, Harman, passiflorine+, loturine, passiflorine, harmane

External chemical identifiers:
CID:CID_5281404, ChEMBL:CHEMBL12014, ChEBI:CHEBI:5623, ZINC:ZINC000006069162, FDASRS:82D6J0535P, SureChEMBL:SCHEMBL141723, MolPort-000-875-443

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Chemical structure information

SMILES:
Cc1nccc2c1[nH]c1c2cccc1

InChI:
InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3

InChIKey:
PSFDQSOCUJVVGF-UHFFFAOYSA-N

DeepSMILES:
Ccncccc6[nH]cc5cccc6

Functional groups:
cnc, c[nH]c

Link to spectral information:
MSBNK-Washington_State_Univ-BML81363, MSBNK-Keio_Univ-KO003104, MSBNK-Keio_Univ-KO003103, MSBNK-Keio_Univ-KO001032, MSBNK-Keio_Univ-KO001029, MSBNK-Keio_Univ-KO001030, MSBNK-Keio_Univ-KO001028, MSBNK-Keio_Univ-KO003105, MSBNK-Keio_Univ-KO001031, MSBNK-Keio_Univ-KO003106, MSBNK-Washington_State_Univ-BML81361, MSBNK-MPI_for_Chemical_Ecology-CE000084, MSBNK-MPI_for_Chemical_Ecology-CE000085, MSBNK-MPI_for_Chemical_Ecology-CE000086, MSBNK-MPI_for_Chemical_Ecology-CE000087, MSBNK-UFZ-UA000701, MSBNK-UFZ-UA000702, MSBNK-Washington_State_Univ-BML81360, MSBNK-Washington_State_Univ-BML81362, MSBNK-IPB_Halle-PB005784, MSBNK-Keio_Univ-KO003107, MSBNK-IPB_Halle-PB005783, MSBNK-Fiocruz-FIO00116, MSBNK-IPB_Halle-PB005781, MSBNK-IPB_Halle-PB005782, MSBNK-Athens_Univ-AU288001, MSBNK-Athens_Univ-AU288002, MSBNK-Athens_Univ-AU288003, MSBNK-Athens_Univ-AU288004, MSBNK-Athens_Univ-AU288005, MSBNK-Athens_Univ-AU288006, MSBNK-Fiocruz-FIO00110, MSBNK-Fiocruz-FIO00112, MSBNK-Fiocruz-FIO00111, MSBNK-Fiocruz-FIO00114, MSBNK-Fiocruz-FIO00115, MSBNK-Fiocruz-FIO00117, MSBNK-Fiocruz-FIO00118, MSBNK-Fiocruz-FIO00119, MSBNK-IPB_Halle-PB000886, MSBNK-IPB_Halle-PB000901, MSBNK-IPB_Halle-PB003741, MSBNK-IPB_Halle-PB005765, MSBNK-Fiocruz-FIO00113

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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: 0.307

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Chemical structure download