Summary

IMPPAT Phytochemical identifier: IMPHY001901

Phytochemical name: Raumacline

Synonymous chemical names:
raumacline

External chemical identifiers:
CID:11723922, ZINC:ZINC000034646033

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Chemical structure information

SMILES:
CC[C@@H]1CO[C@H]([C@H]2[C@H]1C[C@@H]1N[C@H]2Cc2c1n(C)c1c2cccc1)O

InChI:
InChI=1S/C20H26N2O2/c1-3-11-10-24-20(23)18-13(11)8-16-19-14(9-15(18)21-16)12-6-4-5-7-17(12)22(19)2/h4-7,11,13,15-16,18,20-21,23H,3,8-10H2,1-2H3/t11-,13+,15+,16+,18+,20-/m1/s1

InChIKey:
HJYHBSXUKUQLLJ-SPDOYUGHSA-N

DeepSMILES:
CC[C@@H]CO[C@H][C@H][C@H]6C[C@@H]N[C@H]6Ccc6nC)cc5cccc6))))))))))))))))O

Functional groups:
CNC, CO[C@H](C)O, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCOCC2C(C3)N1

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: 1.276

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Chemical structure download