Summary

IMPPAT Phytochemical identifier: IMPHY002203

Phytochemical name: Fluorocarpamine

Synonymous chemical names:
fluorocarpamine

External chemical identifiers:
CID:101688177

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Chemical structure information

SMILES:
COC(=O)[C@@H]1[C@H]2C[C@H]3[C@@]4(N1c1ccccc1C4=O)CC[NH+]3C/C/2=CC

InChI:
InChI=1S/C20H22N2O3/c1-3-12-11-21-9-8-20-16(21)10-14(12)17(19(24)25-2)22(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/p+1/b12-3+/t14-,16-,17-,20-/m0/s1

InChIKey:
PPYARVBMTFPVQA-MAKDCJDASA-O

DeepSMILES:
COC=O)[C@@H][C@H]C[C@H][C@@]N6cccccc6C9=O)))))))))CC[NH+]5C/C/9=CC

Functional groups:
C/C=C(C)C, COC(C)=O, C[NH+](C)C, cC(C)=O, cN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C[NH+]2CCC34C(=O)c5ccccc5N3CC1CC24

Scaffold Graph/Node level:
CC1CN2CCC34C(O)C5CCCCC5N3CC1CC24

Scaffold Graph level:
CC1CC2CCC34C(C)C5CCCCC5C3CC1CC24

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 0.648

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Chemical structure download