Summary

IMPPAT Phytochemical identifier: IMPHY003805

Phytochemical name: Vallesiachotamine

Synonymous chemical names:
vallesiachotamine

External chemical identifiers:
CID:5384527, ChEMBL:CHEMBL454571, ZINC:ZINC000005132612, SureChEMBL:SCHEMBL20943621, MolPort-039-338-598

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Chemical structure information

SMILES:
COC(=O)C1=CN2CCc3c([C@@H]2C[C@H]1/C(=CC)/C=O)[nH]c1c3cccc1

InChI:
InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3-/t16-,19-/m0/s1

InChIKey:
NTVLUSJWJRSPSM-JXSBNBLESA-N

DeepSMILES:
COC=O)C=CNCCcc[C@@H]6C[C@H]%10/C=CC))/C=O))))))[nH]cc5cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CN2CCc3c([nH]c4ccccc34)C2CC1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.502

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Chemical structure download