Summary

IMPPAT Phytochemical identifier: IMPHY004460

Phytochemical name: (2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-h

Synonymous chemical names:
soyasaponin

External chemical identifiers:
CID:5321411

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3CC(C)(CO)C4C(C3)(C)C3CC=C5C(C3(CC4)C)(C)CCC3(C5CC(C)(C)CC3O)C)O[C@@H](C([C@@H]2O)O)C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)O

InChI:
InChI=1S/C48H78O17/c1-22-26(51)15-27(52)40(60-22)64-37-33(55)32(54)28(20-49)62-42(37)65-38-35(57)34(56)36(39(58)59)63-41(38)61-23-16-44(4,21-50)29-11-12-48(8)30(46(29,6)17-23)10-9-24-25-18-43(2,3)19-31(53)45(25,5)13-14-47(24,48)7/h9,22-23,25-38,40-42,49-57H,10-21H2,1-8H3,(H,58,59)/t22-,23?,25?,26+,27+,28+,29?,30?,31?,32-,33-,34?,35-,36-,37+,38+,40-,41+,42-,44?,45?,46?,47?,48?/m0/s1

InChIKey:
FJMLHLQYXMZWTC-DTYDNVFUSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@H]OCCCC)CO))CCC6)C)CCC=CCC6CC%10))C))C)CCCC6CCC)C)CC6O))))))C)))))))))))))))O[C@@H]C[C@@H]6O))O))C=O)O)))))))[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@@H]C)[C@@H]C[C@H]6O)))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3CCC4C(CCC5C6CCCCC6CCC54)C3C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3CCC4C(CCC5C6CCCCC6CCC54)C3C2)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: 2.351

---

Chemical structure download