Summary

IMPPAT Phytochemical identifier: IMPHY000155

Phytochemical name: Azadirone

Synonymous chemical names:
azadirone

External chemical identifiers:
CID:10906239, ChEMBL:CHEMBL1215753, ChEBI:76293, ZINC:ZINC000027330480, SureChEMBL:SCHEMBL2145948

---

Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C

InChI:
InChI=1S/C28H36O4/c1-17(29)32-24-15-22-25(2,3)23(30)10-13-27(22,5)21-9-12-26(4)19(18-11-14-31-16-18)7-8-20(26)28(21,24)6/h8,10-11,13-14,16,19,21-22,24H,7,9,12,15H2,1-6H3/t19-,21+,22-,24+,26-,27+,28-/m0/s1

InChIKey:
XXIKKMLIDXLAIK-RFKFVWFBSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@@]5CC9))C))cccoc5)))))))))))C)C=CC=O)C6C)C

Functional groups:
CC(=O)C=CC, CC(=O)OC, CC=C(C)C, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CCC(c5ccoc5)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCOC4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CCC23)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.489

---

Chemical structure download