Summary

IMPPAT Phytochemical identifier: IMPHY005825

Phytochemical name: Raucaffrinoline

Synonymous chemical names:
raucaffrinoline

External chemical identifiers:
CID:56927714, ChEBI:63167

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Chemical structure information

SMILES:
OC[C@@H]1[C@@H]2C[C@@H]3N([C@H]1C)[C@@H]1C2C(OC(=O)C)[C@]2(C3=Nc3c2cccc3)C1

InChI:
InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20?,21+/m0/s1

InChIKey:
XIMPCXFLDSKALH-GJBHJOTDSA-N

DeepSMILES:
OC[C@@H][C@@H]C[C@@H]N[C@H]6C))[C@@H]C6COC=O)C)))[C@]C7=Ncc5cccc6))))))))C5

Functional groups:
CN(C)C, CO, COC(C)=O, cN=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)N=C1C3CC4CCN3C3CC12CC43

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43

Scaffold Graph level:
C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ajmaline-sarpagine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.619

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Chemical structure download