Summary

IMPPAT Phytochemical identifier: IMPHY010797

Phytochemical name: Sapindoside D

Synonymous chemical names:
sapindoside d

Chemical structure information

SMILES:
OC[C@@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3CO[C@H]([C@@H]([C@@H]3O)O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]([C@H]3O)C)O[C@H]3[C@@H](OC[C@@H]([C@H]3O)O)O[C@H]3CC[C@]4(C([C@@]3(C)CO)CC[C@@]3(C4CC=C4C3(C)CC[C@@]3(C4CC(C)(C)CC3)C(=O)O)C)C)O[C@@H]([C@H]([C@H]2O)O)CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C64H104O30/c1-25-36(68)42(74)46(78)52(86-25)84-22-31-40(72)44(76)51(94-54-47(79)43(75)39(71)30(20-65)88-54)57(89-31)90-32-23-85-53(45(77)41(32)73)92-49-37(69)26(2)87-55(48(49)80)93-50-38(70)29(67)21-83-56(50)91-35-12-13-60(5)33(61(35,6)24-66)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28?,29+,30+,31-,32-,33?,34?,35+,36+,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53+,54-,55+,56+,57+,60+,61-,62?,63-,64+/m1/s1

InChIKey:
ZKVLLAKLFBZMOV-KPHFJPSVSA-N

DeepSMILES:
OC[C@@H]O[C@H]O[C@H][C@H]O[C@@H]CO[C@H][C@@H][C@@H]6O))O))O[C@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C)))O[C@H][C@@H]OC[C@@H][C@H]6O))O))))O[C@H]CC[C@]C[C@@]6C)CO)))CC[C@@]C6CC=CC6C)CC[C@@]C6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))))))))))))))O[C@@H][C@H][C@H]6O))O))CO[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))O))O))))))))))))[C@H][C@H][C@H]6O))O))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=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CC(OC5CCC(OC6OC(COC7CCCCO7)CCC6OC6CCCCO6)CO5)CCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4CCOC(OC5CCCOC5OC5CCC6C(CCC7C6CCC6C8CCCCC8CCC67)C5)C4)OC3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC(CC4CCCC(CC5CCCCC5CC5CCC6C(CCC7C6CCC6C8CCCCC8CCC67)C5)C4)CC3)C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.108

---

Chemical structure download