Summary
IMPPAT Phytochemical identifier: IMPHY002235
Phytochemical name: Henningsamine
Synonymous chemical names:henningsamine
External chemical identifiers:CID:101286227
Chemical structure information
SMILES:
CC(=O)O[C@@H]1OCC=C2[C@H]3[C@@H]1[C@@H]1N(C(=O)C)c4c(C51[C@H](C3)N(C2)CC5)cccc4InChI:
InChI=1S/C23H26N2O4/c1-13(26)25-18-6-4-3-5-17(18)23-8-9-24-12-15-7-10-28-22(29-14(2)27)20(21(23)25)16(15)11-19(23)24/h3-7,16,19-22H,8-12H2,1-2H3/t16-,19-,20+,21-,22-,23?/m0/s1InChIKey:
ZRBMSORDEMTJNR-PDCDEOOLSA-NDeepSMILES:
CC=O)O[C@@H]OCC=C[C@H][C@@H]7[C@@H]NC=O)C))ccC5[C@H]C9)NC%11)CC5)))))cccc6Functional groups:
CC=C(C)C, CN(C)C, CO[C@H](C)OC(C)=O, cN(C)C(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2CN3CCC45c6ccccc6NC4C(COC1)C2CC35Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3COCCC4CN5CCC21C5CC43Scaffold Graph level:
C1CCC2C3CC4C(CCC45C4CCCCC4CC25)CC3C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Strychnos alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Corynanthe type, Strychnos type
NP-Likeness score: 2.436
Chemical structure download
