Symplocososide E

PubChem CID: 21574250

Connections displayed (default: 10).

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Compound Synonyms	symplocososide E, CHEMBL507867, 819855-87-3
Topological Polar Surface Area	357.0
Hydrogen Bond Donor Count	11.0
Heavy Atom Count	88.0
Isotope Atom Count	0.0
Molecular Complexity	2490.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	26.0
Iupac Name	butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Prediction Hob	0.0
Xlogp	5.4
Molecular Formula	C65H98O23
Prediction Swissadme	0.0
Inchi Key	BHCRZMBVGQMTHN-QIFHNBKDSA-N
Fcsp3	0.8
Logs	-4.191
Rotatable Bond Count	22.0
Logd	3.513
Compound Name	Symplocososide E
Prediction Hob Swissadme	0.0
Exact Mass	1246.65
Formal Charge	0.0
Monoisotopic Mass	1246.65
Hydrogen Bond Acceptor Count	23.0
Molecular Weight	1247.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	27.0
Total Bond Stereocenter Count	1.0
Esol	-9.57480574545455
Inchi	InChI=1S/C65H98O23/c1-11-13-27-80-56(79)50-48(85-57-45(73)43(71)37(30-67)82-57)47(75)49(86-58-46(74)44(72)42(70)36(29-66)81-58)59(87-50)83-40-24-25-62(8)38(61(40,6)7)23-26-63(9)39(62)21-20-34-35-28-60(4,5)53(84-41(69)22-19-33-17-15-14-16-18-33)54(88-55(78)32(3)12-2)65(35,31-68)52(77)51(76)64(34,63)10/h14-20,22,32,35-40,42-54,57-59,66-68,70-77H,11-13,21,23-31H2,1-10H3/b22-19+/t32?,35-,36+,37-,38-,39+,40-,42+,43-,44-,45+,46+,47-,48-,49+,50-,51-,52+,53-,54-,57-,58-,59+,62-,63+,64-,65-/m0/s1
Smiles	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4([C@H]([C@H]([C@@]6([C@H]5CC([C@H]([C@@H]6OC(=O)C(C)CC)OC(=O)/C=C/C7=CC=CC=C7)(C)C)CO)O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O
Nring	9.0
Defined Bond Stereocenter Count	1.0

1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Actinidia Chinensis (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Aesculus Chinensis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Albizia Chinensis (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Albizzia Chinensis (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Alpinia Chinensis (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Anthocephalus Chinensis (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Aralia Chinensis (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Arundina Chinensis (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Astilbe Chinensis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Atractylodes Chinensis (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Aucuba Chinensis (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Belamcanda Chinensis (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Blumea Chinensis (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Boerhavia Chinensis (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Clematis Chinensis (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Coptis Chinensis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Cryptocarya Chinensis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Cuscuta Chinensis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Desmos Chinensis (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Dianthus Chinensis (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Dicliptera Chinensis (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Eremurus Chinensis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Hydrangea Chinensis (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Impatiens Chinensis (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Iris Lactea (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Ixeris Chinensis (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Ixora Chinensis (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Listea Chinensis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Lobelia Chinensis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Matsumurella Chinensis (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Odontosoria Chinensis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Osbeckia Chinensis (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Paederia Chinensis (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Persicaria Chinensis (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Polygala Chinensis (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Potentilla Chinensis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Pothos Chinensis (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Rhus Chinensis (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Rosa Chinensis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Salacia Chinensis (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Saururus Chinensis (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Scolopia Chinensis (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Siphonostegia Chinensis (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Sphenomeris Chinensis (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Stauntonia Chinensis (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Symplocos Beddomei (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Symplocos Caudata (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
67. Outgoing r'ship FOUND_IN to/from Symplocos Cochinchinensis (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Symplocos Glomerata (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Symplocos Lancifolia (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Symplocos Monantha (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Symplocos Paniculata (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Symplocos Racemosa (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Symplocos Setchuensis (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Symplocos Spicata (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Symplocos Sumuntia (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Symplocos Theaefolia (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Tamarix Chinensis (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Taxillus Chinensis (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Taxus Chinensis (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Thermopsis Chinensis (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Tsuga Chinensis (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Tupistra Chinensis (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:

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Symplocososide E

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Phytochemical Properties

Associated Connections 84

Plant Connections 84