Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009310

Phytochemical name: Cytisine

Synonymous chemical names:
Cytisine, Cystisine, cystisine, sophorine, cytisine

External chemical identifiers:
CID:CID_10235, ChEMBL:CHEMBL497939, ChEBI:CHEBI:4055, ZINC:ZINC000001599730, FDASRS:53S5U404NU, SureChEMBL:SCHEMBL161398, MolPort-000-880-972

---

Chemical structure information

SMILES:
O=c1cccc2n1C[C@@H]1CNC[C@H]2C1

InChI:
InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1

InChIKey:
ANJTVLIZGCUXLD-DTWKUNHWSA-N

DeepSMILES:
O=cccccn6C[C@@H]CNC[C@H]8C6

Functional groups:
c=O, CNC, cn(c)C

Link to spectral information:
MSBNK-Washington_State_Univ-BML81035, MSBNK-Washington_State_Univ-BML00027, MSBNK-Washington_State_Univ-BML00014, MSBNK-Washington_State_Univ-BML00001, MSBNK-NaToxAq-NA003388, MSBNK-NaToxAq-NA003387, MSBNK-Washington_State_Univ-BML81037, MSBNK-NaToxAq-NA003385, MSBNK-NaToxAq-NA003384, MSBNK-NaToxAq-NA003386, MSBNK-NaToxAq-NA003019, MSBNK-NaToxAq-NA003018, MSBNK-NaToxAq-NA003017, MSBNK-NaToxAq-NA003016, MSBNK-NaToxAq-NA002637, MSBNK-NaToxAq-NA002636, MSBNK-NaToxAq-NA002635, MSBNK-NaToxAq-NA002634, MSBNK-NaToxAq-NA002633, MSBNK-NaToxAq-NA003020

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2n1CC1CNCC2C1

Scaffold Graph/Node level:
OC1CCCC2C3CNCC(C3)CN12

Scaffold Graph level:
CC1CCCC2C3CCCC(C3)CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Cytisine and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids, Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids, Quinolizidine alkaloids

NP-Likeness score: -0.211

---

Chemical structure download