Summary

IMPPAT Phytochemical identifier: IMPHY000507

Phytochemical name: Asparagamine A

Synonymous chemical names:
asparagamine a

Chemical structure information

SMILES:
CC/C=C/[C@]12[C@@H]3CC4N1CC[C@H]2C1(O3)C4[C@@H](/C(=C2/OC(=O)C(=C2OC)C)/O1)C

InChI:
InChI=1S/C22H27NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h6,8,11,13-16H,5,7,9-10H2,1-4H3/b8-6+,19-18-/t11-,13?,14+,15-,16?,21-,22?/m0/s1

InChIKey:
XNUWGEPKIOWLHQ-ZYRMMYEKSA-N

DeepSMILES:
CC/C=C/[C@][C@@H]CCN5CC[C@H]8CO9)C7[C@@H]/C=C/OC=O)C=C/5OC)))C)))))/O5))C

Functional groups:
C/C=C/C, CN(C)C, COC1=C(C)C(=O)O/C1=C1/CCC(C)(OC)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=C2CC3C4CC5OC3(O2)C2CCN4C52)O1

Scaffold Graph/Node level:
OC1CCC(C2CC3C4CC5OC3(O2)C2CCN4C52)O1

Scaffold Graph level:
CC1CCC(C2CC3C4CC5CC3(C2)C2CCC4C52)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Stemona alkaloids

NP-Likeness score: 4.004

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Chemical structure download