Summary
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[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)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](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OInChI: InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)48(77-24)84-46-41(70)35(64)25(2)78-52(46)85-47-45(83-50-44(73)40(69)37(66)29(21-61)80-50)30(81-49-43(72)39(68)36(65)28(20-60)79-49)22-76-51(47)82-33-12-13-55(5)31(56(33,6)23-62)11-14-58(8)32(55)10-9-26-27-19-54(3,4)15-17-59(27,53(74)75)18-16-57(26,58)7/h9,24-25,27-52,60-73H,10-23H2,1-8H3,(H,74,75)/t24-,25-,27+,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-,55-,56?,57+,58+,59-/m0/s1InChIKey: XFQHPZLNJGZIIH-DELHDUSRSA-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[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))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]CO))[C@H][C@@H][C@H]6O))O))O)))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCC(OC5CCCCO5)C(OC5CCCCO5)C4OC4OCCCC4OC4CCCCO4)CCC3C2C1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2OC2C(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OCC(OC3CCCCO3)C2OC2CCCCO2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2CC2C(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CCC(CC3CCCCC3)C2CC2CCCCC2)CC1
Functional groups: CC(=O)O; CC=C(C)C; CO; CO[C@@H](C)OC; CO[C@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Oleanane triterpenoids
Synonymous chemical names:dipsacus saponin b
External chemical identifiers:CID:3081325
Chemical structure download
