Summary

IMPPAT Phytochemical identifier: IMPHY013901

Phytochemical name: N-Acetyldelectine

Synonymous chemical names:
14-deacetyl-ajadine, 14-deacetylajadine

External chemical identifiers:
CID:182379

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Chemical structure information

SMILES:
CO[C@@H]1C2(O)C3C4([C@H]1[C@](CCC4OC)(COC(=O)c1ccccc1NC(=O)C)CN3CC)[C@@H]1[C@H]3[C@]2(O)C[C@H](OC)[C@@H]([C@@H]3O)C1

InChI:
InChI=1S/C33H46N2O9/c1-6-35-15-30(16-44-28(38)18-9-7-8-10-21(18)34-17(2)36)12-11-23(42-4)32-20-13-19-22(41-3)14-31(39,24(20)25(19)37)33(40,29(32)35)27(43-5)26(30)32/h7-10,19-20,22-27,29,37,39-40H,6,11-16H2,1-5H3,(H,34,36)/t19-,20-,22-,23?,24+,25-,26+,27-,29?,30-,31+,32?,33?/m0/s1

InChIKey:
GVZZOVYQNAEUTQ-OGTXEACFSA-N

DeepSMILES:
CO[C@@H]CO)CC[C@H]5[C@]CCC6OC)))))COC=O)cccccc6NC=O)C))))))))))))CN6CC))))))[C@@H][C@H][C@]6O)C[C@H]OC))[C@@H][C@@H]6O))C7

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1

Scaffold Graph/Node level:
OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1

Scaffold Graph level:
CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1

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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: 2.488

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Chemical structure download