Summary

IMPPAT Phytochemical identifier: IMPHY011172

Phytochemical name: Swietemahonin E

Synonymous chemical names:
swietemahonin e

External chemical identifiers:
CID:21636354

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Chemical structure information

SMILES:
COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)/C(=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)O

InChI:
InChI=1S/C32H40O10/c1-8-15(2)27(36)41-25-20-23(35)31(6,22(29(25,3)4)21(34)28(37)38-7)17-9-11-30(5)18(32(17)26(20)42-32)13-19(33)40-24(30)16-10-12-39-14-16/h8,10,12,14,17-18,20-22,24-26,34H,9,11,13H2,1-7H3/b15-8+/t17-,18-,20-,21-,22+,24+,25-,26-,30-,31-,32-/m1/s1

InChIKey:
ZLLFWDPLUDQDKS-IYMMPXKDSA-N

DeepSMILES:
COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)/C=C/C))/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)))))))))))O

Functional groups:
C/C=C(C)C(=O)OC, 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: 3.089

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Chemical structure download