Summary

IMPPAT Phytochemical identifier: IMPHY014771

Phytochemical name: Deacetylgedunin

Synonymous chemical names:
7-desacetylgedunin

External chemical identifiers:
CID:3034112, ChEMBL:CHEMBL465423, ChEBI:67296

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Chemical structure information

SMILES:
O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)[C@H](O)C[C@@H]3[C@]([C@H]1CC2)(C)C=CC(=O)C3(C)C)C

InChI:
InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15-,16+,18-,19+,20-,23-,24+,25+,26-/m1/s1

InChIKey:
HCEYJYMNIQHPPK-DXTZDJJUSA-N

DeepSMILES:
O=CO[C@@H]cccoc5)))))[C@][C@][C@@H]6O3))[C@]C)[C@H]O)C[C@@H][C@][C@H]6CC%10)))C)C=CC=O)C6C)C)))))))))))C

Functional groups:
CC(=O)C=CC, CO, C[C@]12CCOC(=O)[C@H]1O2, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C2CCC2C(c4ccoc4)OC(=O)C4OC423)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCOC4)OC(O)C4OC324)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CC(C)C4CC423)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: 3.406

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Chemical structure download