Summary

IMPPAT Phytochemical identifier: IMPHY011171

Phytochemical name: Swietemahonin D

Synonymous chemical names:
swietemahonin d

External chemical identifiers:
CID:14587344

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Chemical structure information

SMILES:
COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)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/C29H36O10/c1-13(30)37-23-18-21(33)28(5,20(26(23,2)3)19(32)25(34)35-6)15-7-9-27(4)16(29(15)24(18)39-29)11-17(31)38-22(27)14-8-10-36-12-14/h8,10,12,15-16,18-20,22-24,32H,7,9,11H2,1-6H3/t15-,16-,18-,19-,20+,22+,23-,24-,27-,28-,29-/m1/s1

InChIKey:
QSLFTEVBVIERTR-SFJLAGAPSA-N

DeepSMILES:
COC=O)[C@@H][C@H]CC)C)[C@H]OC=O)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:
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: 3.016

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Chemical structure download