Summary

IMPPAT Phytochemical identifier: IMPHY013588

Phytochemical name: [(1S,2R,5S,7R,8R,12R,13S,20S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-20-yl] acetate

Synonymous chemical names:
spiradine f

External chemical identifiers:
CID:91895271, MolPort-035-705-639

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@H]2OC3[C@@]4([C@H]1[C@@](C)(CCC4)[C@H]1N3CCO1)[C@H]1[C@@]32CC[C@H](C(=C)C3)C1

InChI:
InChI=1S/C24H33NO4/c1-13-12-23-8-5-15(13)11-16(23)24-7-4-6-22(3)18(24)17(28-14(2)26)19(23)29-21(24)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19+,20-,21?,22+,23+,24+/m0/s1

InChIKey:
HSZMQRORNAEJTB-YBUCERMMSA-N

DeepSMILES:
CC=O)O[C@@H][C@H]OC[C@@][C@H]6[C@@]C)CCC6)))[C@H]N6CCO5)))))))[C@H][C@]6CC[C@H]C=C)C6))C6

Functional groups:
C=C(C)C, CC(=O)OC, COC(C)N1CCO[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42

Scaffold Graph/Node level:
CC1CC23CCC1CC2C12CCCC4C5OCCN5C1OC3CC42

Scaffold Graph level:
CC1CC23CCC1CC2C12CCCC4C5CCCC5C1CC3CC42

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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: 3.064

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Chemical structure download