Sasanquasaponin Iii

PubChem CID: 49871680

Connections displayed (default: 10).

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Compound Synonyms	Sasanquasaponin III, CHEMBL2087227
Topological Polar Surface Area	421.0
Hydrogen Bond Donor Count	15.0
Heavy Atom Count	85.0
Isotope Atom Count	0.0
Molecular Complexity	2460.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	31.0
Uniprot Id	n.a.
Iupac Name	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob	0.0
Xlogp	1.0
Molecular Formula	C59H94O26
Prediction Swissadme	0.0
Inchi Key	KHFDIHQNZXOTAA-OQHPPNDDSA-N
Fcsp3	0.8983050847457628
Logs	-2.695
Rotatable Bond Count	15.0
Logd	1.113
Compound Name	Sasanquasaponin Iii
Prediction Hob Swissadme	0.0
Exact Mass	1218.6
Formal Charge	0.0
Monoisotopic Mass	1218.6
Hydrogen Bond Acceptor Count	26.0
Molecular Weight	1219.4
Covalent Unit Count	1.0
Total Atom Stereocenter Count	31.0
Total Bond Stereocenter Count	1.0
Esol	-7.014924999999996
Inchi	InChI=1S/C59H94O26/c1-11-23(2)49(76)80-32-19-54(4,5)18-26-25-12-13-30-56(8)16-15-31(55(6,7)29(56)14-17-57(30,9)58(25,10)46(72)47(73)59(26,32)22-62)81-53-45(85-51-40(70)37(67)34(64)27(20-60)78-51)42(41(71)43(83-53)48(74)75)82-52-44(38(68)35(65)28(21-61)79-52)84-50-39(69)36(66)33(63)24(3)77-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11-/t24-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,50-,51-,52-,53+,56-,57+,58-,59+/m0/s1
Smiles	C/C=C(/C)\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C
Nring	9.0
Defined Bond Stereocenter Count	1.0

1. Outgoing r'ship FOUND_IN to/from Achyranthes Japonica (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Agrimonia Japonica (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Alnus Japonica (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Alpinia Japonica (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Ampelopsis Japonica (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Angelica Japonica (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Ardisia Japonica (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Artemisia Japonica (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Atractylodes Japonica (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Aucuba Japonica (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Balanophora Japonica (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Bazzania Japonica (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Berberis Japonica (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Betula Platyphylla (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Boenninghausenia Albiflora (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Caesalpinia Japonica (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Callicarpa Japonica (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
20. Outgoing r'ship FOUND_IN to/from Camellia Oleifera (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Camellia Saluenensis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Camellia Sasanqua (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Camellia Thea (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Cayratia Japonica (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Chionographis Japonica (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Cimicifuga Japonica (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Cleyera Japonica (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Conyza Japonica (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Coptis Japonica (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Coriaria Japonica (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Croomia Japonica (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Cryptotaenia Japonica (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Dioscorea Japonica (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Diospyros Japonica (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Eria Japonica (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Eriobotrya Japonica (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Euchresta Japonica (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Eurya Japonica (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Euscaphis Japonica (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Forsythia Japonica (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Fraxinus Japonica (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Gentiana Japonica (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Gleditsia Japonica (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Gynura Japonica (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Hemionitis Japonica (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Hylomecon Japonica (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Inula Japonica (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Iris Japonica (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Isodon Japonica (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Justicia Japonica (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Kadsura Japonica (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Kerria Japonica (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Korthalsella Japonica (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Machilus Japonica (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Maesa Japonica (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Mentha Japonica (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Metaplexis Japonica (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Micromeria Japonica (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Microtropis Japonica (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Mosla Japonica (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Murdannia Japonica (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Japonica (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Orixa Japonica (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Osmunda Japonica (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Pieris Japonica (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Pseudotsuga Japonica (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Pteris Japonica (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Pyrola Japonica (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Ranzania Japonica (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Rhamnus Japonica (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Rohdea Japonica (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Sagina Japonica (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Salix Japonica (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Saussurea Japonica (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Scopolia Japonica (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Skimmia Japonica (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Ternstroemia Japonica (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:

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Sasanquasaponin Iii

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Phytochemical Properties

Associated Connections 94

Plant Connections 94