Summary

IMPPAT Phytochemical identifier: IMPHY002574

Phytochemical name: Guettardine

Synonymous chemical names:
guettardine

External chemical identifiers:
CID:14659188, ZINC:ZINC000034338056

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Chemical structure information

SMILES:
OCC[C@H]1C[C@H](N(C[C@@H]1CC)C)c1[nH]c2c(c1CCO)cccc2

InChI:
InChI=1S/C20H30N2O2/c1-3-14-13-22(2)19(12-15(14)8-10-23)20-17(9-11-24)16-6-4-5-7-18(16)21-20/h4-7,14-15,19,21,23-24H,3,8-13H2,1-2H3/t14-,15-,19-/m0/s1

InChIKey:
HZMFGUSSYMUJTR-DOXZYTNZSA-N

DeepSMILES:
OCC[C@H]C[C@H]NC[C@@H]6CC))))C))c[nH]ccc5CCO))))cccc6

Functional groups:
CN(C)C, CO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]c(C3CCCCN3)cc2c1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3N2)NC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.141

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Chemical structure download