Summary

IMPPAT Phytochemical identifier: IMPHY004140

Phytochemical name: 7-Deacetoxy-7-oxogedunin

Synonymous chemical names:
7-deacetoxy-7-oxogedunin, 7-deacetyl -7-oxogedunin, 7-deacetyl-7-oxogedunin, gedunin, 7-deacetoxy-7 oxo, gedunin, 7-deacetyl -7-oxo, gedunin, 7-oxo, 7-deacetyl

External chemical identifiers:
CID:71300386

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Chemical structure information

SMILES:
O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)C(=O)C[C@@H]3[C@](C1CC2)(C)C=CC(=O)C3(C)C)C

InChI:
InChI=1S/C26H30O6/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/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15?,16-,19-,20+,23+,24-,25-,26+/m0/s1

InChIKey:
PMISPNORJONCHB-LLWDQIFWSA-N

DeepSMILES:
O=CO[C@@H]cccoc5)))))[C@][C@][C@@H]6O3))[C@]C)C=O)C[C@@H][C@]C6CC%10)))C)C=CC=O)C6C)C)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(C1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321

Scaffold Graph/Node level:
OC1CCC2C(C1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231

Scaffold Graph level:
CC1CCC2C(C1)CC(C)C1C2CCC2C(C3CCCC3)CC(C)C3CC321

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.165

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Chemical structure download