Summary

IMPPAT Phytochemical identifier: IMPHY003878

Phytochemical name: Fruticosamine

Synonymous chemical names:
fruticosamine

External chemical identifiers:
CID:23279773, ChEMBL:CHEMBL96904, ZINC:ZINC000026666427

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Chemical structure information

SMILES:
COC(=O)N1c2ccccc2[C@]23[C@@]41CC[C@]15[C@H]([C@@H]4O)C(=O)[C@H]2CN([C@H]31)CCC5

InChI:
InChI=1S/C22H24N2O4/c1-28-19(27)24-14-6-3-2-5-12(14)22-13-11-23-10-4-7-20(18(22)23)8-9-21(22,24)17(26)15(20)16(13)25/h2-3,5-6,13,15,17-18,26H,4,7-11H2,1H3/t13-,15+,17+,18+,20-,21-,22+/m1/s1

InChIKey:
UOVOJZZNYJYZNZ-MODNEBOESA-N

DeepSMILES:
COC=O)Ncccccc6[C@][C@]9CC[C@][C@H][C@@H]6O))C=O)[C@H]8CN[C@H]%117)CCC9

Functional groups:
CC(C)=O, CN(C)C, CO, cN(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2CC34CCC25CCCN2CC1C3(c1ccccc1N4)C25

Scaffold Graph/Node level:
OC1C2CC34CCC25CCCN2CC1C3(C1CCCCC1N4)C25

Scaffold Graph level:
CC1C2CC34CCC25CCCC2CC1C3(C1CCCCC1C4)C25

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidofractine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.526

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Chemical structure download