Summary

IMPPAT Phytochemical identifier: IMPHY008866

Phytochemical name: Gymnemic acid IX

Synonymous chemical names:
gymnemic acid ix

External chemical identifiers:
CID:91617808, FDASRS:4QWR1P5B0N

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)CO)O)C)C)C(=O)[C@H]([C@@H]1O)O

InChI:
InChI=1S/C47H72O18/c1-9-21(2)39(60)65-37-36(57)47(20-50)23(16-42(37,3)4)22-10-11-26-43(5)14-13-28(44(6,19-49)25(43)12-15-45(26,7)46(22,8)17-27(47)51)62-41-33(56)34(32(55)35(64-41)38(58)59)63-40-31(54)30(53)29(52)24(18-48)61-40/h9-10,23-30,32-37,40-41,48-53,55-57H,11-20H2,1-8H3,(H,58,59)/b21-9+/t23-,24+,25+,26+,27-,28-,29+,30-,32-,33+,34-,35-,36-,37-,40-,41+,43-,44-,45+,46+,47-/m0/s1

InChIKey:
CZFCLAXAWADCPY-RSUBFJOJSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@@H][C@@][C@H]6CCC)C)[C@H][C@@H]6O))OC=O)/C=C/C))/C))))))))CO)))O))))))))C)))))C))))))))))C=O)[C@H][C@@H]6O))O

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](OC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCOC1OC1CCOC(OC2CCC3C(CCC4C5CCC6CCCCC6C5=CCC34)C2)C1

Scaffold Graph/Node level:
OC1CCCOC1OC1CCOC(OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1

Scaffold Graph level:
CC1CCCCC1CC1CCCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.8

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Chemical structure download