Summary

IMPPAT Phytochemical identifier: IMPHY000396

Phytochemical name: 1,14-Diacetylneoline

Synonymous chemical names:
1,14-diacetylneoline

External chemical identifiers:
CID:101021576

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Chemical structure information

SMILES:
COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)OC(=O)C

InChI:
InChI=1S/C28H43NO8/c1-7-29-12-26(13-33-4)9-8-19(36-14(2)30)28-17-10-16-18(34-5)11-27(32,20(17)22(16)37-15(3)31)21(25(28)29)23(35-6)24(26)28/h16-25,32H,7-13H2,1-6H3/t16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26+,27-,28+/m1/s1

InChIKey:
MOBBXSBQGVFXHJ-BJWNYVHPSA-N

DeepSMILES:
COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))OC=O)C

Functional groups:
CC(=O)OC, CN(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph/Node level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph level:
C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2

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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: 3.363

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Chemical structure download