Summary

IMPPAT Phytochemical identifier: IMPHY010374

Phytochemical name: Festuclavine

Synonymous chemical names:
festuclavine

External chemical identifiers:
CID:332915, ChEMBL:CHEMBL13866, ChEBI:65035, ZINC:ZINC000005706407, FDASRS:88ZK48D2QG, SureChEMBL:SCHEMBL4506789

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Chemical structure information

SMILES:
C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3

InChI:
InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1

InChIKey:
VLMZMRDOMOGGFA-WDBKCZKBSA-N

DeepSMILES:
C[C@H]CNC)[C@H][C@H]C6)cccccc6cC%10)c[nH]5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c[nH]c3c1)CC1NCCCC21

Scaffold Graph/Node level:
C1CNC2CC3CNC4CCCC(C2C1)C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ergoline and derivatives

ClassyFire Subclass: Clavines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Ergot alkaloids

NP-Likeness score: 1.255

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Chemical structure download