IMPPAT Phytochemical information:
Isosetoclavine
Summary
IMPPAT Phytochemical identifier: IMPHY010285
Phytochemical name: Isosetoclavine
Synonymous chemical names:isosetoclavine
External chemical identifiers:CID:11644551, ZINC:ZINC000034147782
Chemical structure information
SMILES:
CN1C[C@](C)(O)C=C2[C@H]1Cc1c[nH]c3c1c2ccc3InChI:
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/s1InChIKey:
BGVUWLLRNRBDAY-GDBMZVCRSA-NDeepSMILES:
CNC[C@]C)O)C=C[C@H]6Ccc[nH]cc5c9ccc6Functional groups:
CN(C)C, CO, cC(C)=CC, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2c3cccc4[nH]cc(c34)CC2NCC1Scaffold Graph/Node level:
C1CNC2CC3CNC4CCCC(C2C1)C34Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC2C31
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire 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
Chemical structure download