Summary

IMPPAT Phytochemical identifier: IMPHY012127

Phytochemical name: beta-Erythroidine hydrochloride

Synonymous chemical names:
beta-erythroidine hydrochloride

External chemical identifiers:
CID:11690, FDASRS:18N5E1RCCV

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Chemical structure information

SMILES:
CO[C@H]1C=CC2=CC[NH+]3[C@]2(C1)C1=C(CC3)COC(=O)C1.[Cl-]

InChI:
InChI=1S/C16H19NO3.ClH/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13;/h2-3,5,13H,4,6-10H2,1H3;1H/t13-,16-;/m0./s1

InChIKey:
PLENFHSJZZDRNT-LINSIKMZSA-N

DeepSMILES:
CO[C@H]C=CC=CC[NH+][C@]5C9)C=CCC6))COC=O)C6.[Cl-]

Functional groups:
CC(C)=C(C)C, CC=C(C)C=CC, COC, COC(C)=O, C[NH+](C)C, [Cl-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=C(CC[NH+]3CC=C4C=CCCC423)CO1

Scaffold Graph/Node level:
OC1CC2C(CCN3CCC4CCCCC423)CO1

Scaffold Graph level:
CC1CCC2CCC3CCC4CCCCC43C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 2.244

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Chemical structure download