Summary

IMPPAT Phytochemical identifier: IMPHY001389

Phytochemical name: [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-

Synonymous chemical names:
evonine

External chemical identifiers:
CID:44583776, ChEMBL:CHEMBL449845

---

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(=O)[C@H]1OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c(C(C(C(=O)O3)C)C)nccc1)(C)O

InChI:
InChI=1S/C36H43NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,26-30,46H,13-14H2,1-9H3/t15?,16?,23-,26+,27-,28-,29+,30+,33+,34+,35-,36+/m1/s1

InChIKey:
IMIAGCONYJPMDY-RYQZUCOZSA-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=O)[C@H]%11OC=O)C)))))[C@H]5OC=O)C)))))C)COC=O)ccCCC=O)O%14))C))C))nccc6))))))))))))C)O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2ncccc2C(=O)OCC2OC34CC(CCC3CC(=O)C2C4)O1

Scaffold Graph/Node level:
OC1CCC2NCCCC2C(O)OCC2OC34CC(CCC3CC(O)C2C4)O1

Scaffold Graph level:
CC1CCC2CCCCC2C(C)CCC2CC34CC(CCC3CC(C)C2C4)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 2.008

---

Chemical structure download