Summary

IMPPAT Phytochemical identifier: IMPHY002125

Phytochemical name: Vomilenine

Synonymous chemical names:
vomilenine

External chemical identifiers:
CID:11953806, ChEBI:16408, SureChEMBL:SCHEMBL4411718

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Chemical structure information

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

InChI:
InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,19?,20+,21+/m0/s1

InChIKey:
BERYBAUEDCRDKM-BOXZRVSGSA-N

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

Functional groups:
C/C=C(C)[C@@H](O)N(C)C, COC(C)=O, cN=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2C3CC1C1CC4(CC12)C3=Nc1ccccc14

Scaffold Graph/Node level:
CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15

Scaffold Graph level:
CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15

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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: 2.511

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Chemical structure download