Summary

IMPPAT Phytochemical identifier: IMPHY011181

Phytochemical name: Swietemahonin B

Synonymous chemical names:
swietemahonin b

External chemical identifiers:
CID:102056053

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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)OC(=O)C)C)CC[C@@]1(C4CC(=O)O[C@H]1c1ccoc1)C

InChI:
InChI=1S/C32H40O11/c1-8-19(34)41-26-21-24(36)31(6,23(29(26,3)4)22(28(37)38-7)40-15(2)33)17-9-11-30(5)18(32(17)27(21)43-32)13-20(35)42-25(30)16-10-12-39-14-16/h10,12,14,17-18,21-23,25-27H,8-9,11,13H2,1-7H3/t17-,18?,21-,22-,23+,25+,26-,27-,30-,31-,32-/m1/s1

InChIKey:
RZHCWHKYSBLXTK-ARRUSZBJSA-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)))OC=O)C)))))C))CC[C@@]C6CC=O)O[C@H]6cccoc5))))))))))C

Functional groups:
CC(=O)OC, CC(C)=O, COC(C)=O, C[C@@]1(C)O[C@@H]1C, 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: 2.827

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Chemical structure download