Summary

IMPPAT Phytochemical identifier: IMPHY010175

Phytochemical name: Xyloccensin F

Synonymous chemical names:
xyloccensin f

Chemical structure information

SMILES:
COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@]2(C3([C@]1(C)[C@H]1CC[C@@]4([C@H]([C@@]1(O3)[C@@H]2OC(=O)C(C)C)CC(=O)O[C@H]4c1ccoc1)C)O)O

InChI:
InChI=1S/C35H48O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,16-18,20-22,25,28-29,40-41H,10,12,14-15H2,1-9H3/t20-,21+,22-,25+,28+,29+,31-,32-,33-,34+,35?/m1/s1

InChIKey:
CLLFPOXCTCCLKF-KEOFTHQPSA-N

DeepSMILES:
COC=O)C[C@H]CC)C)[C@H]OC=O)CC)C))))[C@]C[C@]6C)[C@H]CC[C@@][C@H][C@@]6O9)[C@@H]%10OC=O)CC)C))))))CC=O)O[C@H]6cccoc5))))))))))C))))))O))O

Functional groups:
CC(=O)OC, CO, COC(C)(C)O, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC3C4CCCC5CC23OC54)C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCCC5CC23OC54)C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCCC5CC3(CC54)C2C1

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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: 2.127

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Chemical structure download