Summary

IMPPAT Phytochemical identifier: IMPHY011388

Phytochemical name: [(1R,9R,10S,12R,13S,14R,16S,17S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate

Synonymous chemical names:
ajmalimine, ajmalimine (21-trimethoxybenzoyl ajmaline)

External chemical identifiers:
CID:131881743

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Chemical structure information

SMILES:
CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1[C@H]2[C@@H](OC(=O)c2cc(OC)c(c(c2)OC)OC)[C@]2([C@H]3N(C)c3c2cccc3)C1

InChI:
InChI=1S/C30H36N2O6/c1-6-16-17-13-20-26-30(18-9-7-8-10-19(18)31(26)2)14-21(32(20)28(16)33)24(17)27(30)38-29(34)15-11-22(35-3)25(37-5)23(12-15)36-4/h7-12,16-17,20-21,24,26-28,33H,6,13-14H2,1-5H3/t16-,17-,20-,21-,24-,26-,27+,28+,30+/m0/s1

InChIKey:
JCRQPLRRHXVYJF-IBICUDAGSA-N

DeepSMILES:
CC[C@H][C@@H]C[C@@H]N[C@@H]6O))[C@@H][C@H]6[C@@H]OC=O)cccOC))ccc6)OC)))OC))))))))[C@][C@H]7NC)cc5cccc6))))))))C5

Functional groups:
C[C@@H](O)N(C)C, cC(=O)OC, cN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2C3CCN4C2CC12c1ccccc1NC2C4C3)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2C3CCN4C2CC12C1CCCCC1NC2C4C3)C1CCCCC1

Scaffold Graph level:
CC(CC1C2C3CCC4C2CC12C1CCCCC1CC2C4C3)C1CCCCC1

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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: 1.767

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Chemical structure download