Summary

IMPPAT Phytochemical identifier: IMPHY000233

Phytochemical name: Ajmalicidine

Synonymous chemical names:
ajmalicidine, amalicidine(1-carbomethoxy-17alpha-hydroxy-16-decarbomethoxy-16,17-dihydroajmalicine)

External chemical identifiers:
CID:101927009, ZINC:ZINC000238747793

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Chemical structure information

SMILES:
COC(=O)n1c2ccccc2c2c1[C@@H]1C[C@@H]3C[C@@H](O)O[C@H]([C@H]3CN1CC2)C

InChI:
InChI=1S/C21H26N2O4/c1-12-16-11-22-8-7-15-14-5-3-4-6-17(14)23(21(25)26-2)20(15)18(22)9-13(16)10-19(24)27-12/h3-6,12-13,16,18-19,24H,7-11H2,1-2H3/t12-,13+,16+,18-,19-/m0/s1

InChIKey:
HVGMWXRXQCDMCS-ASVZHYIHSA-N

DeepSMILES:
COC=O)ncccccc6cc9[C@@H]C[C@@H]C[C@@H]O)O[C@H][C@H]6CN%10CC%14)))))C

Functional groups:
CN(C)C, C[C@@H](O)OC, cn(c)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCOCC2CN1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Yohimbine-like alkaloids

NP-Likeness score: 0.894

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Chemical structure download