Summary

IMPPAT Phytochemical identifier: IMPHY010723

Phytochemical name: Swietemahonin C

Synonymous chemical names:
swietemahonin c

Chemical structure information

SMILES:
COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H]([C@]41[C@@H]2O4)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C

InChI:
InChI=1S/C33H42O11/c1-15(2)28(37)43-26-21-24(36)32(7,23(30(26,4)5)22(29(38)39-8)41-16(3)34)18-9-11-31(6)19(33(18)27(21)44-33)13-20(35)42-25(31)17-10-12-40-14-17/h10,12,14-15,18-19,21-23,25-27H,9,11,13H2,1-8H3/t18-,19-,21-,22-,23+,25+,26-,27-,31-,32-,33-/m1/s1

InChIKey:
QYPFXVUHMQMXKU-XVPHNMSGSA-N

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

Functional groups:
CC(=O)OC, CC(C)=O, 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: 2.831

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Chemical structure download