Summary

IMPPAT Phytochemical identifier: IMPHY003458

Phytochemical name: Elymoclavine

Synonymous chemical names:
elymoclavine

External chemical identifiers:
CID:440904, ChEMBL:CHEMBL3706997, ChEBI:4777, ZINC:ZINC000000896007, FDASRS:5LR46DLO0D, SureChEMBL:SCHEMBL183704

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Chemical structure information

SMILES:
OCC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1

InChI:
InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1

InChIKey:
DAVNRFCJMIONPO-UKRRQHHQSA-N

DeepSMILES:
OCC=C[C@H][C@H]NC6)C))Cccc6cccc6[nH]c9

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2c3cccc4[nH]cc(c34)CC2NC1

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: 1.517

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Chemical structure download