Summary

IMPPAT Phytochemical identifier: IMPHY005582

Phytochemical name: methyl (1S,9S,14E,15R,19S)-14-ethylidene-6-hydroxy-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3(8),4,6-triene-16-carboxylate

Synonymous chemical names:
akuammine

External chemical identifiers:
CID:5281348, ChEBI:2532

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Chemical structure information

SMILES:
COC(=O)C12CO[C@@]34[C@@]2(CCN2[C@H]3C[C@@H]1/C(=CC)/C2)c1cc(O)ccc1N4C

InChI:
InChI=1S/C22H26N2O4/c1-4-13-11-24-8-7-21-16-9-14(25)5-6-17(16)23(2)22(21)18(24)10-15(13)20(21,12-28-22)19(26)27-3/h4-6,9,15,18,25H,7-8,10-12H2,1-3H3/b13-4-/t15-,18+,20?,21+,22-/m1/s1

InChIKey:
YILKZADAWNUTTB-HWIVZZNESA-N

DeepSMILES:
COC=O)CCO[C@@][C@@]5CCN[C@H]6C[C@@H]%11/C=CC))/C6))))))))cccO)ccc6N9C

Functional groups:
C/C=C(/C)C, CN(C)C, COC(C)=O, cN(C)[C@](C)(C)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34c5ccccc5NC35OCC4C1CC25

Scaffold Graph/Node level:
CC1CN2CCC34C5CCCCC5NC35OCC4C1CC25

Scaffold Graph level:
CC1CC2CCC34C5CCCCC5CC35CCC4C1CC25

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Corynanthean-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.349

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Chemical structure download