Summary

IMPPAT Phytochemical identifier: IMPHY003630

Phytochemical name: 19,20-(E)-Vallesamine

Synonymous chemical names:
vallesamine

External chemical identifiers:
CID:13783712, ZINC:ZINC000014827320, MolPort-039-338-177

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Chemical structure information

SMILES:
C/C=C1/CN2CC[C@@H]1[C@](CO)(C(=O)OC)c1c(C2)c2c([nH]1)cccc2

InChI:
InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3-/t16-,20-/m0/s1

InChIKey:
JZKSIYFJGCTTET-WBUQUAQWSA-N

DeepSMILES:
C/C=C/CNCC[C@@H]/6[C@]CO))C=O)OC)))ccC8)cc[nH]5)cccc6

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=C1CN2CCC1Cc1[nH]c3ccccc3c1C2

Scaffold Graph/Node level:
CC1CN2CCC1CC1NC3CCCCC3C1C2

Scaffold Graph level:
CC1CC2CCC1CC1CC3CCCCC3C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vallesaman alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Corynanthe type

NP-Likeness score: 1.738

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Chemical structure download