Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004065

Phytochemical name: Gramine

Synonymous chemical names:
Gramine, gramine, donaxine

External chemical identifiers:
CID:CID_6890, ChEMBL:CHEMBL254348, ChEBI:CHEBI:28948, ZINC:ZINC000000073686, FDASRS:FGQ8A78L14, SureChEMBL:SCHEMBL63578, MolPort-001-759-339

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Chemical structure information

SMILES:
CN(Cc1c[nH]c2c1cccc2)C

InChI:
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3

InChIKey:
OCDGBSUVYYVKQZ-UHFFFAOYSA-N

DeepSMILES:
CNCcc[nH]cc5cccc6))))))))))C

Functional groups:
CN(C)C, c[nH]c

Link to spectral information:
MSBNK-NaToxAq-NA001427, MSBNK-NaToxAq-NA001426, MSBNK-NaToxAq-NA001425, MSBNK-NaToxAq-NA001424, MSBNK-NaToxAq-NA001298, MSBNK-NaToxAq-NA001297, MSBNK-NaToxAq-NA001296, MSBNK-NaToxAq-NA001295, MSBNK-NaToxAq-NA001294, MSBNK-NaToxAq-NA001176, MSBNK-NaToxAq-NA001174, MSBNK-NaToxAq-NA001494, MSBNK-NaToxAq-NA001173, MSBNK-NaToxAq-NA001172, MSBNK-NaToxAq-NA001049, MSBNK-NaToxAq-NA001048, MSBNK-NaToxAq-NA001047, MSBNK-NaToxAq-NA001046, MSBNK-NaToxAq-NA001045, MSBNK-NaToxAq-NA000921, MSBNK-NaToxAq-NA001175, MSBNK-NaToxAq-NA001554, MSBNK-NaToxAq-NA001925, MSBNK-NaToxAq-NA001556, MSBNK-NaToxAq-NA002042, MSBNK-NaToxAq-NA002041, MSBNK-NaToxAq-NA002040, MSBNK-NaToxAq-NA002039, MSBNK-NaToxAq-NA002038, MSBNK-NaToxAq-NA001926, MSBNK-NaToxAq-NA000920, MSBNK-NaToxAq-NA001923, MSBNK-NaToxAq-NA001922, MSBNK-NaToxAq-NA001808, MSBNK-NaToxAq-NA001807, MSBNK-NaToxAq-NA001806, MSBNK-NaToxAq-NA001805, MSBNK-NaToxAq-NA001804, MSBNK-NaToxAq-NA001688, MSBNK-NaToxAq-NA001687, MSBNK-NaToxAq-NA001686, MSBNK-NaToxAq-NA001685, MSBNK-NaToxAq-NA001684, MSBNK-NaToxAq-NA001558, MSBNK-NaToxAq-NA001557, MSBNK-NaToxAq-NA001555, MSBNK-NaToxAq-NA000919, MSBNK-NaToxAq-NA001924, MSBNK-NaToxAq-NA000917, MSBNK-NaToxAq-NA000288, MSBNK-NaToxAq-NA000287, MSBNK-NaToxAq-NA000286, MSBNK-NaToxAq-NA000285, MSBNK-NaToxAq-NA000284, MSBNK-NaToxAq-NA000258, MSBNK-NaToxAq-NA000257, MSBNK-NaToxAq-NA000255, MSBNK-NaToxAq-NA000254, MSBNK-NaToxAq-NA000314, MSBNK-NaToxAq-NA000228, MSBNK-NaToxAq-NA000226, MSBNK-NaToxAq-NA000918, MSBNK-NaToxAq-NA000225, MSBNK-NaToxAq-NA000224, MSBNK-Keio_Univ-KO002978, MSBNK-Keio_Univ-KO002977, MSBNK-Keio_Univ-KO002976, MSBNK-Keio_Univ-KO002975, MSBNK-Keio_Univ-KO002974, MSBNK-NaToxAq-NA000227, MSBNK-NaToxAq-NA000315, MSBNK-NaToxAq-NA000256, MSBNK-NaToxAq-NA000317, MSBNK-NaToxAq-NA000791, MSBNK-NaToxAq-NA000316, MSBNK-NaToxAq-NA000789, MSBNK-NaToxAq-NA000788, MSBNK-NaToxAq-NA000787, MSBNK-NaToxAq-NA000405, MSBNK-NaToxAq-NA000404, MSBNK-NaToxAq-NA000403, MSBNK-NaToxAq-NA000402, MSBNK-NaToxAq-NA000401, MSBNK-NaToxAq-NA000377, MSBNK-NaToxAq-NA000790, MSBNK-NaToxAq-NA000375, MSBNK-NaToxAq-NA000376, MSBNK-NaToxAq-NA000318, MSBNK-NaToxAq-NA000344, MSBNK-NaToxAq-NA000345, MSBNK-NaToxAq-NA000343, MSBNK-NaToxAq-NA000347, MSBNK-NaToxAq-NA000373, MSBNK-NaToxAq-NA000374, MSBNK-NaToxAq-NA000346

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.762

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Chemical structure download