CHEBI:125948 - (1R)-N1'-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide

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ChEBI Name (1R)-N1'-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide
ChEBI ID CHEBI:125948
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C31H35FN6O5
Net Charge 0
Average Mass 590.646
Monoisotopic Mass 590.26530
InChI InChI=1S/C31H35FN6O5/c1-18-27(19(2)43-35-18)34-29(40)37-13-11-31(12-14-37)17-38(30(41)33-21-7-5-20(32)6-8-21)25(16-39)28-26(31)23-10-9-22(42-4)15-24(23)36(28)3/h5-10,15,25,39H,11-14,16-17H2,1-4H3,(H,33,41)(H,34,40)/t25-/m0/s1
InChIKey UJHMBSRJMYXUMX-VWLOTQADSA-N
SMILES CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
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ChEBI Ontology
Outgoing (1R)-N1'-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1',2-dicarboxamide (CHEBI:125948) is a harmala alkaloid (CHEBI:61379)
Manual Xref Database
LSM-37515 LINCS
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