Summary

IMPPAT Phytochemical identifier: IMPHY003503

Phytochemical name: Dihydro-beta-erythroidine

Synonymous chemical names:
dihydro-beta-erythroidine

External chemical identifiers:
CID:31762, ChEMBL:CHEMBL293950, ChEBI:34705, ZINC:ZINC000053098482, FDASRS:RBN56W7U63, SureChEMBL:SCHEMBL317486

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Chemical structure information

SMILES:
CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCC1=C3CC(=O)OC1

InChI:
InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13?,16-/m0/s1

InChIKey:
ALSKYCOJJPXPFS-VYIIXAMBSA-N

DeepSMILES:
CO[C@H]CC=C[C@]C6)NCC5))CCC=C6CC=O)OC6

Functional groups:
CC(C)=C(C)C, CC=C(C)C, CN(C)C, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=C(CCN3CCC4=CCCCC423)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: Tyrosine alkaloids

NP Classifier Class: Homoerythrina alkaloids

NP-Likeness score: 2.831

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Chemical structure download