Summary

IMPPAT Phytochemical identifier: IMPHY012846

Phytochemical name: Xyloccensin K

Synonymous chemical names:
xyloccensin k

External chemical identifiers:
CID:5459293

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Chemical structure information

SMILES:
COC(=O)C[C@H]1C(C)(C)C2O[C@]34[C@@H](C1(C)C(=O)[C@@H]2C3)CC[C@@]1([C@@]4(O)CC(=O)O[C@H]1c1ccoc1)C

InChI:
InChI=1S/C27H34O8/c1-23(2)17(10-18(28)32-5)25(4)16-6-8-24(3)21(14-7-9-33-13-14)34-19(29)12-27(24,31)26(16)11-15(20(25)30)22(23)35-26/h7,9,13,15-17,21-22,31H,6,8,10-12H2,1-5H3/t15-,16+,17-,21-,22?,24-,25?,26-,27-/m0/s1

InChIKey:
OQQDWKJSAQRSAX-HUQJEXLBSA-N

DeepSMILES:
COC=O)C[C@H]CC)C)CO[C@][C@@H]C7C)C=O)[C@@H]7C6))))CC[C@@][C@@]6O)CC=O)O[C@H]6cccoc5))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC3C4CCC5OC32CC5C4=O)C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCC5OC32CC5C4O)C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCC5CC3(CC5C4C)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: 2.974

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Chemical structure download