Summary

IMPPAT Phytochemical identifier: IMPHY002199

Phytochemical name: methyl (1R,9R,10S,13Z,14R)-13-ethylidene-17-methoxy-11-oxido-18-oxa-8-aza-11-azoniapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6,11-tetraene-15-carboxylate

Synonymous chemical names:
alschomine

External chemical identifiers:
CID:101636546

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Chemical structure information

SMILES:
COC1O[C@@]23[C@](C1)(C(C(=O)OC)[C@H]1C[C@@H]3[N+](=C/C/1=CC)[O-])c1c(N2)cccc1

InChI:
InChI=1S/C21H24N2O5/c1-4-12-11-23(25)16-9-13(12)18(19(24)27-3)20-10-17(26-2)28-21(16,20)22-15-8-6-5-7-14(15)20/h4-8,11,13,16-18,22H,9-10H2,1-3H3/b12-4+/t13-,16-,17?,18?,20-,21-/m0/s1

InChIKey:
WHAYYXYTINYKPT-OZFFUADRSA-N

DeepSMILES:
COCO[C@][C@]C5)CC=O)OC)))[C@H]C[C@@H]6[N+]=C/C/6=CC))))[O-]))))))ccN5)cccc6

Functional groups:
C/C=C(/C)C=[N+](C)[O-], COC(C)=O, cN[C@]1(C)CCC(OC)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=[NH+]C2CC1CC13CCOC21Nc1ccccc13

Scaffold Graph/Node level:
CC1CNC2CC1CC13CCOC21NC1CCCCC13

Scaffold Graph level:
CC1CCC2CC1CC13CCCC21CC1CCCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.665

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Chemical structure download