Summary

IMPPAT Phytochemical identifier: IMPHY010172

Phytochemical name: Xyloccensin J

Synonymous chemical names:
xyloccensin j

Chemical structure information

SMILES:
COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)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/C33H44O12/c1-16(2)25(37)44-27-31-19(9-11-29(6)21(31)14-23(36)43-24(29)18-10-12-41-15-18)30(7)20(13-22(35)40-8)28(4,5)26(42-17(3)34)32(27,38)33(30,39)45-31/h10,12,15-16,19-21,24,26-27,38-39H,9,11,13-14H2,1-8H3/t19-,20+,21-,24+,26+,27+,29-,30-,31-,32+,33?/m1/s1

InChIKey:
BMOKIURQDMYBJC-HRMGYQLMSA-N

DeepSMILES:
COC=O)C[C@H]CC)C)[C@H]OC=O)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: 2.398

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Chemical structure download