Summary

IMPPAT Phytochemical identifier: IMPHY002491

Phytochemical name: Chukrasin E

Synonymous chemical names:
chukrasin e

External chemical identifiers:
CID:101593086

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Chemical structure information

SMILES:
COC(=O)C[C@H]1[C@@]2(C)C[C@@]34[C@]1(C)[C@@]15O[C@](O4)(O[C@@]5([C@@H]([C@]3([C@H]2OC(=O)C)OC(=O)C)OC(=O)C(C)C)[C@H]2[C@]([C@H]([C@H]1OC(=O)C(C)C)OC(=O)C(C)C)(C)[C@@H](OC(=O)/C/2=C(/C(C)C)O)c1cocc1)C

InChI:
InChI=1S/C49H64O19/c1-21(2)31(53)30-32-43(12,33(61-39(30)57)27-16-17-59-19-27)34(62-36(54)22(3)4)35(63-37(55)23(5)6)49-44(13)28(18-29(52)58-15)42(11)20-46(44)48(65-26(10)51,40(42)60-25(9)50)41(64-38(56)24(7)8)47(32,49)67-45(14,66-46)68-49/h16-17,19,21-24,28,32-35,40-41,53H,18,20H2,1-15H3/b31-30-/t28-,32+,33-,34-,35+,40-,41-,42?,43+,44+,45+,46+,47+,48-,49-/m0/s1

InChIKey:
NGZDHNRVNZXAGW-VTBMIBBOSA-N

DeepSMILES:
COC=O)C[C@H][C@@]C)C[C@][C@]5C)[C@]O[C@]O6)O[C@@]5[C@@H][C@]9[C@H]%12OC=O)C))))OC=O)C))))OC=O)CC)C)))))[C@H][C@][C@H][C@H]9OC=O)CC)C)))))OC=O)CC)C)))))C)[C@@H]OC=O)/C/6=C/CC)C))O)))))ccocc5))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC(c2ccoc2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74

Scaffold Graph/Node level:
CC1C(O)OC(C2CCOC2)C2CCC34OC5OC67CC(CC6CC3(O5)C12)CC74

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1C)CC74

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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: 1.712

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Chemical structure download