Summary

IMPPAT Phytochemical identifier: IMPHY003824

Phytochemical name: 17-Epiazadiradione

Synonymous chemical names:
17-epiazadiradione, azadiradione, 17-epi, epiazadiradione, 17-

External chemical identifiers:
CID:12308716, ChEMBL:CHEMBL1774392, ChEBI:67287, ZINC:ZINC000031168369

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Chemical structure information

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

InChI:
InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24+,26-,27-,28-/m1/s1

InChIKey:
KWAMDQVQFVBEAU-ZRCRZKIJSA-N

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

Functional groups:
CC(=O)C=CC, CC(=O)OC, CC1=CC(=O)CC1, coc

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)C1

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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: 3.336

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Chemical structure download