IMPPAT Phytochemical information:
Physostigmine
Summary
IMPPAT Phytochemical identifier: IMPHY006307
Phytochemical name: Physostigmine
Synonymous chemical names:eserine, physostigmine
External chemical identifiers:CID:5983, ChEMBL:CHEMBL94, ChEBI:27953, ZINC:ZINC000091689892, FDASRS:9U1VM840SP, SureChEMBL:SCHEMBL24044, MolPort-001-683-926
Chemical structure information
SMILES:
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)CInChI:
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1InChIKey:
PIJVFDBKTWXHHD-HIFRSBDPSA-NDeepSMILES:
CNC=O)Occcccc6)[C@]C)CCN[C@@H]5N8C)))CFunctional groups:
cN(C)[C@H](C)N(C)C, cOC(=O)NC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC1NCCC21Scaffold Graph/Node level:
C1CCC2C(C1)NC1NCCC12Scaffold Graph level:
C1CCC2C(C1)CC1CCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Indoles and derivatives
ClassyFire Subclass: Pyrroloindoles
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Pyrroloindole alkaloids
NP-Likeness score: 1.146
Chemical structure download