Summary

IMPPAT Phytochemical identifier: IMPHY010271

Phytochemical name: Setoclavine

Synonymous chemical names:
setoclavine

External chemical identifiers:
CID:11482216, ZINC:ZINC000003823232, FDASRS:UE9HT9P885

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Chemical structure information

SMILES:
CN1C[C@@](C)(O)C=C2[C@H]1Cc1c[nH]c3c1c2ccc3

InChI:
InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16+/m1/s1

InChIKey:
BGVUWLLRNRBDAY-ZBFHGGJFSA-N

DeepSMILES:
CNC[C@@]C)O)C=C[C@H]6Ccc[nH]cc5c9ccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2c3cccc4[nH]cc(c34)CC2NCC1

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: 1.281

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Chemical structure download