IMPPAT Phytochemical information:
Isolysergol
Summary
IMPPAT Phytochemical identifier: IMPHY003811
Phytochemical name: Isolysergol
Synonymous chemical names:isolysergol
External chemical identifiers:CID:929091, ZINC:ZINC000000519549
Chemical structure information
SMILES:
OC[C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3InChI:
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/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15+/m0/s1InChIKey:
BIXJFIJYBLJTMK-ZUZCIYMTSA-NDeepSMILES:
OC[C@@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5Functional 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: 1.26
Chemical structure download