Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008359

Phytochemical name: Physostigmine

Synonymous chemical names:
eserine, physostigmine

External chemical identifiers:
CID:CID_5983, ChEMBL:CHEMBL94, ChEBI:CHEBI:27953, ZINC:ZINC000091689892, FDASRS:9U1VM840SP, SureChEMBL:SCHEMBL24044, MolPort-001-683-926

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Chemical structure information

SMILES:
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C

InChI:
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/s1

InChIKey:
PIJVFDBKTWXHHD-HIFRSBDPSA-N

DeepSMILES:
CNC=O)Occcccc6)[C@]C)CCN[C@@H]5N8C)))C

Functional groups:
cOC(=O)NC, cN(C)[C@H](C)N(C)C

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA02856, MSBNK-RIKEN_NPDepo-NGA02855, MSBNK-RIKEN_NPDepo-NGA02854, MSBNK-RIKEN_NPDepo-NGA02853, MSBNK-RIKEN_NPDepo-CB000078, MSBNK-RIKEN-PR010154, MSBNK-LCSB-LU097906, MSBNK-LCSB-LU097905, MSBNK-LCSB-LU097904, MSBNK-LCSB-LU097903, MSBNK-LCSB-LU097902, MSBNK-LCSB-LU097901, MSBNK-Keio_Univ-KO008960, MSBNK-Keio_Univ-KO008959, MSBNK-Keio_Univ-KO008958, MSBNK-Keio_Univ-KO002829, MSBNK-Keio_Univ-KO002828, MSBNK-Keio_Univ-KO002826, MSBNK-Keio_Univ-KO002825, MSBNK-ACES_SU-AS000646, MSBNK-Keio_Univ-KO002827

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC1NCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)NC1NCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire 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

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Chemical structure download