Summary

IMPPAT Phytochemical identifier: IMPHY010862

Phytochemical name: Tuboxenine

Synonymous chemical names:
tuboxenine

External chemical identifiers:
CID:101104094

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Chemical structure information

SMILES:
C[C@@H]1[C@]23CCCN4[C@@H]3[C@@]3([C@@]1(CC2)Nc1c3cccc1)CC4

InChI:
InChI=1S/C19H24N2/c1-13-17-7-4-11-21-12-10-18(16(17)21)14-5-2-3-6-15(14)20-19(13,18)9-8-17/h2-3,5-6,13,16,20H,4,7-12H2,1H3/t13?,16-,17-,18+,19-/m0/s1

InChIKey:
ZMNQOAJDBCBZSX-NKZCTWTRSA-N

DeepSMILES:
C[C@@H][C@@]CCCN[C@@H]6[C@@][C@@]9CC%10))Ncc5cccc6))))))))CC5

Functional groups:
CN(C)C, cNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC13CCC4(CCCN5CCC21C54)C3

Scaffold Graph/Node level:
C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)C3

Scaffold Graph level:
C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aspidospermatan-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.978

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Chemical structure download