Summary

IMPPAT Phytochemical identifier: IMPHY002355

Phytochemical name: Githagoside

Synonymous chemical names:
githagoside

Chemical structure information

SMILES:
OCC1OC(OC2C(O)C(OC3C(OC(C(C3O)O)C)OC3CCC4(C(C3(C)C=O)CCC3(C4CC=C4C3(C)CCC3(C4CC(C)(C)CC3)C(=O)O)C)C)OC(C2OC2OCC(C(C2O)O)O)C)C(C(C1O)O)O

InChI:
InChI=1S/C53H84O21/c1-23-32(57)36(61)42(74-45-39(64)41(73-44-38(63)35(60)34(59)28(20-54)70-44)40(24(2)69-45)72-43-37(62)33(58)27(56)21-67-43)46(68-23)71-31-12-13-49(5)29(50(31,6)22-55)11-14-52(8)30(49)10-9-25-26-19-48(3,4)15-17-53(26,47(65)66)18-16-51(25,52)7/h9,22-24,26-46,54,56-64H,10-21H2,1-8H3,(H,65,66)

InChIKey:
KSCTXYWWXSLZNR-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCO)COCCOCCC6O))O))C)))OCCCCCC6C)C=O)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))OCC6OCOCCCC6O))O))O)))))))C)))))))CCC6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCCCO5)C(OC5CCCCO5)CO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3CCCOC3OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCCC3CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2CC2CCCCC2)CC1

---

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: 2.475

---

Chemical structure download