Summary

IMPPAT Phytochemical identifier: IMPHY002508

Phytochemical name: Euonine

Synonymous chemical names:
euonine

External chemical identifiers:
CID:13918136, ChEMBL:CHEMBL498972

---

Chemical structure information

SMILES:
CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)(C)O

InChI:
InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17?,26-,27-,28+,29-,30+,31-,32+,35+,36+,37-,38+/m1/s1

InChIKey:
QIHHQEWWGMEJTH-UXDJDSGMSA-N

DeepSMILES:
CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)C)))[C@H][C@][C@]6O[C@@][C@H][C@H][C@H]%11OC=O)C))))OC=O)C))))[C@H]5OC=O)C)))))C)COC=O)ccccnc6CCCC=O)O%19))C))))))))))))))))C)O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCc2ncccc2C(=O)OCC2OC34CC(CCC3CCC2C4)O1

Scaffold Graph/Node level:
OC1CCCC2NCCCC2C(O)OCC2OC34CC(CCC3CCC2C4)O1

Scaffold Graph level:
CC1CCCC2CCCCC2C(C)CCC2CC34CC(CCC3CCC2C4)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Nicotinic acid alkaloids, Sesquiterpenoids, Pseudoalkaloids

NP Classifier Class: Agarofuran sesquiterpenoids, Pyridine alkaloids, Terpenoid alkaloids

NP-Likeness score: 1.746

---

Chemical structure download