Summary

IMPPAT Phytochemical identifier: IMPHY009157

Phytochemical name: Xyloccensin E

Synonymous chemical names:
xyloccensin e

External chemical identifiers:
CID:56680327, ChEMBL:CHEMBL1808138, ZINC:ZINC000169294036

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Chemical structure information

SMILES:
COCC(=O)O[C@@H]1[C@]2(C)[C@]34CC[C@@]5([C@H]([C@@]64O[C@@](O3)(O[C@@]32C[C@@]1(C)[C@@H]([C@@]3([C@@H]6OC(=O)C)OC(=O)C)OC(=O)C)C)CC(=O)O[C@H]5c1ccoc1)C

InChI:
InChI=1S/C35H42O15/c1-17(36)43-26-29(5)16-33-30(6,25(29)46-23(40)15-41-8)32-11-10-28(4)21(13-22(39)45-24(28)20-9-12-42-14-20)34(32,50-31(7,48-32)49-33)27(44-18(2)37)35(26,33)47-19(3)38/h9,12,14,21,24-27H,10-11,13,15-16H2,1-8H3/t21-,24+,25+,26+,27-,28-,29?,30-,31+,32+,33-,34-,35+/m1/s1

InChIKey:
HBXWLQXJFYLQHO-PMGJNKOKSA-N

DeepSMILES:
COCC=O)O[C@@H][C@]C)[C@@]CC[C@@][C@H][C@]6O[C@@]O9)O[C@]%11C[C@@]%14C)[C@@H][C@@]5[C@@H]%10OC=O)C))))OC=O)C))))OC=O)C))))))))C))))CC=O)O[C@H]6cccoc5))))))))))C

Functional groups:
CC(=O)OC, COC, C[C@@]1(OC)OCCO1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 1.76

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Chemical structure download