Summary

IMPPAT Phytochemical identifier: IMPHY001683

Phytochemical name: 14-Acetyldelcosine

Synonymous chemical names:
14-acetyldelcosine, acetyldelcosine

External chemical identifiers:
CID:14108150, ChEMBL:CHEMBL399468

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Chemical structure information

SMILES:
COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@@](C3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)C)[C@H](C1)OC)O)O

InChI:
InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(30,18(15)19(14)35-13(2)28)26(31,22(25)27)21(34-5)20(23)25/h14-22,29-31H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26+/m1/s1

InChIKey:
TUFFXFNBZVRWRL-ADRDWWJJSA-N

DeepSMILES:
COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@@]C5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O))))))O

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: 3.727

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Chemical structure download