Summary

IMPPAT Phytochemical identifier: IMPHY000928

Phytochemical name: (1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-13-(hydroxymethyl)-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol

Synonymous chemical names:
lycoctonine

External chemical identifiers:
CID:441746, ChEMBL:CHEMBL1242718, ChEBI:6590, SureChEMBL:SCHEMBL2570467

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Chemical structure information

SMILES:
CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13C4[C@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC

InChI:
InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1

InChIKey:
YOTUXHIWBVZAJQ-YAEAOFIFSA-N

DeepSMILES:
CO[C@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@]C[C@]9O)[C@@H]OC))[C@@H]5[C@@]CN7CC))))CO))CC[C@@H]9OC))))))))))))))OC

Functional groups:
CN(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph/Node level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph level:
C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2

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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: 3.748

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Chemical structure download