Summary

IMPPAT Phytochemical identifier: IMPHY001617

Phytochemical name: 17-O-acetylajmaline

Synonymous chemical names:
17-o-acetylajmaline

External chemical identifiers:
CID:15942893, ChEBI:37674

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Chemical structure information

SMILES:
CC[C@@H]1[C@@H](O)N2[C@@H]3C4[C@H]1C[C@H]2[C@H]1[C@@](C4OC(=O)C)(C3)c2c(N1C)cccc2

InChI:
InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13-,16-,17-,18?,19-,20?,21+,22+/m0/s1

InChIKey:
SRISWFJLVRCABV-JFIZVOJDSA-N

DeepSMILES:
CC[C@@H][C@@H]O)N[C@@H]C[C@H]6C[C@H]6[C@H][C@@]C7OC=O)C))))C8)ccN5C))cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43

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: 2.546

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Chemical structure download