Summary

IMPPAT Phytochemical identifier: IMPHY008229

Phytochemical name: Gypenoside XXXVII

Synonymous chemical names:
gypenoside xxxvii

External chemical identifiers:
CID:101618907

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C52H86O21/c1-24(2)9-8-15-51(7,73-46-42(65)39(62)37(60)30(70-46)22-68-44-40(63)34(57)27(55)20-66-44)26-12-16-49(5)25(26)10-11-32-50(49,6)17-13-31-48(3,4)33(14-18-52(31,32)23-54)71-47-43(35(58)28(56)21-67-47)72-45-41(64)38(61)36(59)29(19-53)69-45/h9,23,25-47,53,55-65H,8,10-22H2,1-7H3/t25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35+,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,49-,50-,51-,52-/m1/s1

InChIKey:
NIJOCVOJZSDOBQ-HSYKZCPZSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H]5[C@]O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))CCC=CC)C)))))C))))))))))C)))))C=O))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC43)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C2)CC1

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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: Dammarane and Protostane triterpenoids

NP-Likeness score: 2.15

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Chemical structure download