Summary

IMPPAT Phytochemical identifier: IMPHY011193

Phytochemical name: Swietemahonin A

Synonymous chemical names:
swietemahonin a

External chemical identifiers:
CID:14262267, SureChEMBL:SCHEMBL10339021

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Chemical structure information

SMILES:
CCC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]43[C@@H]([C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)C)CC[C@@]1([C@H]4CC(=O)O[C@H]1c1ccoc1)C

InChI:
InChI=1S/C30H38O10/c1-7-17(31)38-24-19-22(34)29(5,21(27(24,2)3)20(33)26(35)36-6)15-8-10-28(4)16(30(15)25(19)40-30)12-18(32)39-23(28)14-9-11-37-13-14/h9,11,13,15-16,19-21,23-25,33H,7-8,10,12H2,1-6H3/t15-,16-,19-,20-,21+,23+,24-,25-,28-,29-,30-/m1/s1

InChIKey:
CQIWSWBMGHYSHK-HFKFOLKKSA-N

DeepSMILES:
CCC=O)O[C@@H][C@@H][C@H]O[C@@]3[C@@H][C@@]C7=O))[C@H]C9C)C))[C@H]C=O)OC)))O)))C))CC[C@@][C@H]6CC=O)O[C@H]6cccoc5))))))))))C

Functional groups:
CC(=O)OC, CC(C)=O, CO, COC(C)=O, C[C@H]1O[C@]1(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCCC(C4O)C4OC324)C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCCC(C4C)C4CC34C2C1

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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: 2.852

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Chemical structure download