Summary

IMPPAT Phytochemical identifier: IMPHY008355

Phytochemical name: Jasamplexoside C

Synonymous chemical names:
jasamplexoside c

External chemical identifiers:
CID:101644267

---

Chemical structure information

SMILES:
OC/C=C/1[C@@H](OC=C([C@H]1CC(=O)OC/C=C1/[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(c(c1)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C42H54O25/c1-58-37(56)23-16-62-39(66-41-35(54)33(52)31(50)27(14-44)64-41)19(5-8-43)21(23)12-30(49)61-10-7-20-22(13-29(48)60-9-6-18-3-4-25(46)26(47)11-18)24(38(57)59-2)17-63-40(20)67-42-36(55)34(53)32(51)28(15-45)65-42/h3-5,7,11,16-17,21-22,27-28,31-36,39-47,50-55H,6,8-10,12-15H2,1-2H3/b19-5-,20-7+/t21-,22-,27+,28+,31+,32+,33-,34-,35+,36+,39-,40-,41-,42-/m0/s1

InChIKey:
TWSGITCUZJZFOR-GAUATEHSSA-N

DeepSMILES:
OC/C=C[C@@H]OC=C[C@H]6CC=O)OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6)O))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(CC(=O)OCC=C2C(CC(=O)OCCc3ccccc3)C=COC2OC2CCCCO2)C=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1C(CC(O)OCCC2C(CC(O)OCCC3CCCCC3)CCOC2OC2CCCCO2)CCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCCC1C(CC(C)CCCC2CCCCC2)CCCC1CC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C

---

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: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 1.184

---

Chemical structure download