Summary

IMPPAT Phytochemical identifier: IMPHY010438

Phytochemical name: Stemmadenine

Synonymous chemical names:
stemmadenine

External chemical identifiers:
CID:10066724, ChEMBL:CHEMBL486212, ChEBI:142656, ZINC:ZINC000014715171

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Chemical structure information

SMILES:
C/C=C1/CN2CCc3c([C@@]([C@@H]1CC2)(CO)C(=O)OC)[nH]c1c3cccc1

InChI:
InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21+/m1/s1

InChIKey:
MBXJCHZRHROMQA-YVDMJPQFSA-N

DeepSMILES:
C/C=C/CNCCcc[C@@][C@@H]/9CC9)))CO))C=O)OC))))[nH]cc5cccc6

Functional groups:
C/C=C(/C)C, CN(C)C, CO, COC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCc3c([nH]c4ccccc34)CC1CC2

Scaffold Graph/Node level:
CC1CN2CCC1CC1NC3CCCCC3C1CC2

Scaffold Graph level:
CC1CC2CCC1CC1CC3CCCCC3C1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Corynanthe type

NP-Likeness score: 1.692

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Chemical structure download