Summary

IMPPAT Phytochemical identifier: IMPHY002489

Phytochemical name: Chukrasin C

Synonymous chemical names:
chukrasin c

External chemical identifiers:
CID:101593084

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Chemical structure information

SMILES:
COC(=O)C[C@H]1C2(C)C[C@@]34[C@]1(C)[C@@]15O[C@](O4)(O[C@@]5([C@@H]([C@]3([C@H]2OC(=O)C)O)OC(=O)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/C45H58O18/c1-19(2)28(49)27-29-39(10,30(58-35(27)52)24-14-15-55-17-24)31(59-33(50)20(3)4)32(60-34(51)21(5)6)45-40(11)25(16-26(48)54-13)38(9)18-42(40)43(53,36(38)56-22(7)46)37(57-23(8)47)44(29,45)62-41(12,61-42)63-45/h14-15,17,19-21,25,29-32,36-37,49,53H,16,18H2,1-13H3/b28-27-/t25-,29+,30-,31-,32+,36-,37+,38?,39+,40+,41+,42+,43-,44+,45-/m0/s1

InChIKey:
JYAUQCBUWOJMIA-QYESVJILSA-N

DeepSMILES:
COC=O)C[C@H]CC)C[C@][C@]5C)[C@]O[C@]O6)O[C@@]5[C@@H][C@]9[C@H]%12OC=O)C))))O))OC=O)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, CO, 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: 1.759

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Chemical structure download