Summary

IMPPAT Phytochemical identifier: IMPHY000925

Phytochemical name: Atisine

Synonymous chemical names:
atisine

External chemical identifiers:
CID:441709, ChEBI:2909, SureChEMBL:SCHEMBL4187159

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Chemical structure information

SMILES:
C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@@H](C2)[C@@]12CCC[C@]([C@H]2CC3)(CN2C1OCC2)C

InChI:
InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20-,21-,22-/m0/s1

InChIKey:
KWVIBDAKHDJCNY-LHCLZMBSSA-N

DeepSMILES:
C=C[C@H]CC[C@@][C@@H]6O))[C@@H]C6)[C@]CCC[C@][C@H]6CC%10)))CNC8OCC5))))))C

Functional groups:
C=C(C)C, CN1CCOC1C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC1CC2C12CCCC(CN4CCOC41)C2CC3

Scaffold Graph/Node level:
CC1CC23CCC1CC2C12CCCC(CN4CCOC41)C2CC3

Scaffold Graph level:
CC1CC23CCC1CC2C12CCCC(CC4CCCC41)C2CC3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 2.963

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Chemical structure download