Summary

IMPPAT Phytochemical identifier: IMPHY000405

Phytochemical name: Alstophylline

Synonymous chemical names:
alstophylline

External chemical identifiers:
CID:100949563

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Chemical structure information

SMILES:
COc1ccc2c(c1)n(C)c1c2C[C@@H]2N(C1C[C@@H]1[C@H]2COC=C1C(=O)C)C

InChI:
InChI=1S/C22H26N2O3/c1-12(25)17-10-27-11-18-15(17)8-21-22-16(9-20(18)23(21)2)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21?/m0/s1

InChIKey:
XFPCHWBAIJUKFN-JQBZYZAUSA-N

DeepSMILES:
COcccccc6)nC)cc5C[C@@H]NC6C[C@@H][C@H]6COC=C6C=O)C))))))))))C

Functional groups:
CN(C)C, COC=C(C)C(C)=O, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC3NC(Cc4c3[nH]c3ccccc43)C2CO1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3CC4CCOCC4C(CC21)N3

Scaffold Graph level:
C1CCC2C(C1)CC1CC2CC2C3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Macroline alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 1.737

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Chemical structure download