Summary
IMPPAT Phytochemical identifier: IMPHY011832
Phytochemical name: Chanoclavine II
Synonymous chemical names:chanoclavine ii (racemic), chanoclavines ii
External chemical identifiers:CID:15559894, FDASRS:3ZLN2ZRI6Q
Chemical structure information
SMILES:
CN[C@@H]1Cc2c[nH]c3c2c([C@@H]1/C=C(/CO)C)ccc3InChI:
InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+/t13-,15+/m0/s1InChIKey:
SAHHMCVYMGARBT-GJTNBUKJSA-NDeepSMILES:
CN[C@@H]Ccc[nH]cc5c[C@@H]9/C=C/CO))C))))ccc6Functional groups:
C/C(C)=C/C, CNC, CO, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1cc2c3c(c[nH]c3c1)CCC2Scaffold Graph/Node level:
C1CC2CCCC3NCC(C1)C23Scaffold Graph level:
C1CC2CCCC3CCC(C1)C23
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: 1.379
Chemical structure download