Summary

IMPPAT Phytochemical identifier: IMPHY000414

Phytochemical name: (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol

Synonymous chemical names:
dihydroajaconine

External chemical identifiers:
CID:101118337

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Chemical structure information

SMILES:
OCCN1C[C@]2(C)CCC[C@]3(C1)[C@@H]2C[C@H]([C@]12[C@H]3C[C@H](CC1)C(=C)[C@H]2O)O

InChI:
InChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1

InChIKey:
LAGBIQKFHSDYJZ-GADKELDLSA-N

DeepSMILES:
OCCNC[C@]C)CCC[C@]C8)[C@@H]6C[C@H][C@][C@H]6C[C@H]CC6))C=C)[C@H]6O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC1CC2C12CCCC(CNC1)C2CC3

Scaffold Graph/Node level:
CC1CC23CCC1CC2C12CCCC(CNC1)C2CC3

Scaffold Graph level:
CC1CC23CCC1CC2C12CCCC(CCC1)C2CC3

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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: 2.735

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Chemical structure download