Summary

IMPPAT Phytochemical identifier: IMPHY009489

Phytochemical name: Ajacusine

Synonymous chemical names:
ajacusine

External chemical identifiers:
CID:124201531

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Chemical structure information

SMILES:
CCN1C[C@@]2(CC[C@H]([C@]34C1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)C(C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C

InChI:
InChI=1S/C43H52N2O11/c1-6-44-21-40(22-55-38(49)25-14-10-11-15-28(25)45-31(46)18-23(2)36(45)47)17-16-30(53-4)42-27-19-26-29(52-3)20-41(50,43(51,39(42)44)35(54-5)34(40)42)32(27)33(26)56-37(48)24-12-8-7-9-13-24/h7-15,23,26-27,29-30,32-35,39,50-51H,6,16-22H2,1-5H3/t23-,26+,27+,29?,30+,32+,33-,34+,35-,39?,40-,41+,42-,43+/m0/s1

InChIKey:
UTXPEZCSRQUREP-USXLYEPZSA-N

DeepSMILES:
CCNC[C@@]CC[C@H][C@]C8[C@]O)[C@H][C@H]95)OC)))[C@@][C@@H][C@H]6C[C@@H][C@@H]5OC=O)cccccc6)))))))))CC7)OC)))))))O)))))OC)))))COC=O)cccccc6NC=O)C[C@@H]C5=O))C

Functional groups:
CN(C)C, CO, COC, cC(=O)OC, cN1C(=O)CCC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2CCC3C4CC5C6(COC(=O)c7ccccc7N7C(=O)CCC7=O)CCCC5(C(C2)C31)C4NC6)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C2CCC3C4CC5C6(COC(O)C7CCCCC7N7C(O)CCC7O)CCCC5(C(C2)C31)C4NC6)C1CCCCC1

Scaffold Graph level:
CC(CC1C2CCC3C4CC5C6(CCC(C)C7CCCCC7C7C(C)CCC7C)CCCC5(C4CC6)C(C2)C13)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: 2.348

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Chemical structure download