Summary

IMPPAT Phytochemical identifier: IMPHY002088

Phytochemical name: (1R,2S,4S,6R,7S,10S)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol

Synonymous chemical names:
iso-atisine, isoatisine

External chemical identifiers:
CID:122212724

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Chemical structure information

SMILES:
C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@@H](C2)[C@@]12CCCC([C@H]2CC3)(C2N(C1)CCO2)C

InChI:
InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20?,21-,22-/m0/s1

InChIKey:
NPIYQNRBTZBZPJ-MIQSOVBOSA-N

DeepSMILES:
C=C[C@H]CC[C@@][C@@H]6O))[C@@H]C6)[C@]CCCC[C@H]6CC%10)))CNC8)CCO5)))))C

Functional groups:
C=C(C)C, CC1OCCN1C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC1CC2C12CCCC(C4OCCN4C1)C2CC3

Scaffold Graph/Node level:
CC1CC23CCC1CC2C12CCCC(C4OCCN4C1)C2CC3

Scaffold Graph level:
CC1CC23CCC1CC2C12CCCC(C4CCCC4C1)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: 2.738

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Chemical structure download