Summary

IMPPAT Phytochemical identifier: IMPHY012527

Phytochemical name: Spiramine A

Synonymous chemical names:
spiramine a

External chemical identifiers:
CID:441757, ChEBI:9235, ZINC:ZINC000056871280

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C(=C)[C@H]2CC[C@]31[C@@H]1O[C@@H]4[C@]5([C@@H]3C2)[C@H](C1)[C@@]([C@@H]1N4CCO1)(C)CCC5

InChI:
InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)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:
ZPELMDXCJZDIBP-OWOZRORESA-N

DeepSMILES:
CC=O)O[C@H]C=C)[C@H]CC[C@@]6[C@@H]O[C@@H][C@][C@@H]6C%10))[C@H]C6)[C@@][C@@H]N6CCO5)))))C)CCC6

Functional groups:
C=C(C)C, CC(=O)OC, CO[C@H](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: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 3.104

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Chemical structure download