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Also known as: 14216-03-6, Kalopanaxsaponin b, Akeboside sth, Hederoside h1, Tauroside h2, Glycoside l-h2

Molecular Formula

C₅₉H₉₆O₂₆

Molecular Weight

1221.4 g/mol

InChI Key

RYHDIBJJJRNDSX-MCGLQMIESA-N

FDA UNII

2608B2L1BQ

kalopanaxsaponin b is a natural product found in Hedera caucasigena, Akebia trifoliata, and other organisms with data available.

1 2D Structure

Hederacoside C

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

2.1.2 InChI

InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/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/s1

2.1.3 InChI Key

RYHDIBJJJRNDSX-MCGLQMIESA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O

2.1.5 Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

2.2 Other Identifiers

2.2.1 UNII

2608B2L1BQ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Kalopanax Saponin B

2. Kalopanaxsaponin B

3. Kizuta Saponin K(12)

4. Kizuta Saponin K12

2.3.2 Depositor-Supplied Synonyms

1. 14216-03-6

2. Kalopanaxsaponin B

3. Akeboside Sth

4. Hederoside H1

5. Tauroside H2

6. Glycoside L-h2

7. Pericarsaponin Pk

8. Tauroside St-h2

9. Akebia Saponin Pk

10. Pulsatilla Saponin F

11. Hederasaponin C

12. Chebi:69371

13. 2608b2l1bq

14. Olean-12-en-28-oic Acid, 3- ((2-o-(6-deoxy-alpha-l-mannopyranosyl)-alpha-l-arabinopyranosyl)oxy)-23-hydroxy-, O-6-deoxy-alpha-l-mannopyranosyl-(1-4)-o-beta-d-glucopyranosyl-(1-6)-beta-d-glucopyranosyl Ester, (3beta,4alpha)-

15. Hederacol

16. Unii-2608b2l1bq

17. Akebiasaponin Pk

18. Hederacaucaside D

19. Astrantiasaponin H

20. Pulsatillasaponin F

21. Kalopanax Saponin B

22. Einecs 238-072-2

23. Pericarpsasaponin Pk

24. Pulsatillasaponin Ii

25. Kizuta Saponin K(12)

26. Hederacoside C With Hplc

27. Schembl2997243

28. Chembl1910840

29. Dtxsid701317445

30. Hy-n0253

31. Mfcd00198062

32. Akos037514687

33. Ccg-270660

34. Cs-5691

35. Ac-34096

36. N2013

37. S3919

38. Q27137710

39. 6-deoxy-alpha-l-mannopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->6)-1-o-[(3beta)-3-{[2-o-(6-deoxy-alpha-l-mannopyranosyl)-alpha-l-arabinopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-d-glucopyranose

40. Hederagenin 3-o-alpha-l-rhamnopyranosyl-(1->2)-o-alpha-l-arabinopyranoside 28-o-alpha-l-rhamnopyranosyl-(1->4)-o-beta-d-glucopyranosyl-(1->6)-o-beta-d-glucopyranosyl Ester

41. Olean-12-en-28-oic Acid, 3- ((2-o-(6-deoxy-.alpha.-l-mannopyranosyl)- .alpha.-l-arabinopyranosyl)oxy)-23-hydroxy-, O-6-deoxy-.alpha.-l- Mannopyranosyl-(1-4)-o-.beta.-d-glucopyranosyl-(1-6)-.beta.-d- Glucopyranosyl Ester, (3.beta.,4.alpha.)-

42. Olean-12-en-28-oic Acid, 3-((2-o-(6-deoxy-alpha-l-mannopyranosyl)-alpha-l-arabinopyranosyl)oxy)-23-hydroxy-, O-6-deoxy-alpha-l-mannopyranosyl-(1.4)-o-beta-d-glucopyranosyl-(1.6)-beta-d-glucopyranosyl Ester, (3beta,4alpha)-

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₅₉H₉₆O₂₆
Molecular Weight	1221.4 g/mol
XLogP3	-2
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	14
Exact Mass	1220.61898316 g/mol
Monoisotopic Mass	1220.61898316 g/mol
Topological Polar Surface Area	413 Å²
Heavy Atom Count	85
Formal Charge	0
Complexity	2370
Isotope Atom Count	0
Defined Atom Stereocenter Count	33
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1