Summary

IMPPAT Phytochemical identifier: IMPHY007338

Phytochemical name: Macusine A

Synonymous chemical names:
macusine a

External chemical identifiers:
CID:91617759, FDASRS:PXX2QL95LV

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Chemical structure information

SMILES:
C/C=C1/C[N@@+]2(C)[C@H]3C[C@@H]1[C@@]([C@@H]2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OC

InChI:
InChI=1S/C22H27N2O3/c1-4-13-11-24(2)18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23-20(15)18/h4-8,16,18-19,23,25H,9-12H2,1-3H3/q+1/b13-4-/t16-,18-,19-,22+,24-/m0/s1

InChIKey:
HOIYLJHQHXMJGO-ILWGPPALSA-N

DeepSMILES:
C/C=C/C[N@@+]C)[C@H]C[C@@H]/6[C@@][C@@H]6Ccc8[nH]cc5cccc6)))))))))))CO))C=O)OC

Functional groups:
C/C=C(/C)C, CO, COC(C)=O, C[N@+](C)(C)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C[NH+]2C3Cc4c([nH]c5ccccc45)C2CC1C3

Scaffold Graph/Node level:
CC1CN2C3CC1CC2C1NC2CCCCC2C1C3

Scaffold Graph level:
CC1CC2C3CC1CC2C1CC2CCCCC2C1C3

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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: Corynanthe type

NP-Likeness score: 2.337

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Chemical structure download