Summary

IMPPAT Phytochemical identifier: IMPHY010645

Phytochemical name: Macroxine

Synonymous chemical names:
macroxine

Chemical structure information

SMILES:
C[C@@H](C[C@H]1C[C@H]2N3[C@@H]([C@H]1COC3)C[C@@]12c2ccccc2N(C1=O)C)O

InChI:
InChI=1S/C20H26N2O3/c1-12(23)7-13-8-18-20(9-17-14(13)10-25-11-22(17)18)15-5-3-4-6-16(15)21(2)19(20)24/h3-6,12-14,17-18,23H,7-11H2,1-2H3/t12-,13-,14-,17+,18+,20-/m0/s1

InChIKey:
IEZFIXTXFGQQGQ-SPNCAKCLSA-N

DeepSMILES:
C[C@@H]C[C@H]C[C@H]N[C@@H][C@H]6COC6))))C[C@]5cccccc6NC9=O))C))))))))))))))))O

Functional groups:
CO, COCN(C)C, cN(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CC1C3CCC2N1COC3

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CC1C3CCC2N1COC3

Scaffold Graph level:
CC1CC2CCCCC2C12CC1C3CCCC1C2CC3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 1.318

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Chemical structure download