Summary

IMPPAT Phytochemical identifier: IMPHY006051

Phytochemical name: Unii-DW4U480C61

Synonymous chemical names:
ajaconine

External chemical identifiers:
CID:72710660, ZINC:ZINC000004097733, FDASRS:DW4U480C61

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Chemical structure information

SMILES:
OCCN1C[C@]2(C)CCC[C@]34[C@H]1O[C@H](C[C@H]23)[C@@]12[C@H]4C[C@H](CC1)C(=C)[C@H]2O

InChI:
InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19+,20?,21-,22+/m0/s1

InChIKey:
RLXRCZIALRMBJR-CXCYLFOVSA-N

DeepSMILES:
OCCNC[C@]C)CCC[C@][C@H]8O[C@H]C[C@H]%106))[C@@][C@H]6C[C@H]CC6))C=C)[C@H]6O

Functional groups:
C=C(C)C, CN(C)[C@@H](C)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC1CC2C12CCCC4CNC1OC3CC42

Scaffold Graph/Node level:
CC1CC23CCC1CC2C12CCCC4CNC1OC3CC42

Scaffold Graph level:
CC1CC23CCC1CC2C12CCCC4CCC1CC3CC42

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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: 3.316

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Chemical structure download