Summary

IMPPAT Phytochemical identifier: IMPHY010056

Phytochemical name: (1R,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

Synonymous chemical names:
aconosine

External chemical identifiers:
CID:21572757, SureChEMBL:SCHEMBL9012319

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Chemical structure information

SMILES:
CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13C4[C@@H]2C[C@@H]1[C@H](CN4CC)CC[C@@H]3OC)O

InChI:
InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3/t11-,12+,13+,14+,15-,16-,17-,18+,19-,20?,21-,22-/m0/s1

InChIKey:
VCOQRRVEIUTMFC-XSRLUBOPSA-N

DeepSMILES:
CO[C@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@]C[C@@H]9C[C@@H]5[C@H]CN7CC))))CC[C@@H]9OC))))))))))))))O

Functional groups:
CN(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph/Node level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph level:
C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.311

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Chemical structure download