Summary

IMPPAT Phytochemical identifier: IMPHY003205

Phytochemical name: Dipsacus saponin C

Synonymous chemical names:
dipsacus saponin c

External chemical identifiers:
CID:3083455

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@H](CO[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3(C(C2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)53(85-25)89-32-23-84-56(90-35-12-13-60(5)33(61(35,6)24-67)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)50(93-54-46(79)42(75)37(70)26(2)86-54)48(32)91-57-51(94-55-47(80)43(76)39(72)30(20-65)87-55)49(40(73)31(21-66)88-57)92-52-44(77)38(71)29(68)22-83-52/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-/m0/s1

InChIKey:
DZWAZSYNHVCJRX-CZMUHZJFSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@H]CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@]CC6C)CO)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C)))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))[C@@H][C@H][C@@H]6O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[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(OC4OCC(OC5CCCCO5)C(OC5OCCC(OC6CCCCO6)C5OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3C(OC4CCCCO4)COC(OC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3OC3CCCCO3)C2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3C(CC4CCCCC4)CCC(CC4CCC5C(CCC6C5CCC5C7CCCCC7CCC56)C4)C3CC3CCCCC3)C2CC2CCCCC2)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: 1.88

---

Chemical structure download