Summary

IMPPAT Phytochemical identifier: IMPHY007010

Phytochemical name: Agroclavine

Synonymous chemical names:
agroclavine

External chemical identifiers:
CID:73484, ChEMBL:CHEMBL449081, ChEBI:2519, ZINC:ZINC000001604018, FDASRS:A8SW57GO7T, SureChEMBL:SCHEMBL183368, MolPort-002-513-488

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Chemical structure information

SMILES:
CC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1

InChI:
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1

InChIKey:
XJOOMMHNYOJWCZ-UKRRQHHQSA-N

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

Functional groups:
CC(C)=CC, CN(C)C, 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: 1.525

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Chemical structure download