Isoescin IA

PubChem CID: 6476032

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Compound Synonyms	isoescin Ia, 219944-39-5, Aescin C, Escin iva, 8V9S680B81, UNII-8V9S680B81, Isoescin ia (constituent of horse chestnut) [DSC], (3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid, beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->4))-, isoescine Ia, Isoescin IAEscin iva, Isoescin IA (Standard), CHEMBL500473, HY-N0556R, HY-N0556, MSK170457, AKOS040758657, DA-64537, MS-31998, Isoescin ia (constituent of horse chestnut), CS-0009083, D85118, Q27271071, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,16.ALPHA.,21.BETA.,22.ALPHA.)-28-(ACETYLOXY)-16,22,23-TRIHYDROXY-21-(((2E)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)OLEAN-12-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-, 2-Butenoic acid, 2-methyl-, (3.beta.,4.beta.,16.alpha.,21.beta.,22.alpha.)-28-(acetyloxy)-3-[[O-.beta.-D-glucopyranosyl-(1->2)-O-[.beta.-D-glucopyranosyl-(1->4)]-.beta.-D-glucopyranuronosyl]oxy]-16,22,23-trihydroxyolean-12-en-21-yl ester, (2E)-
Topological Polar Surface Area	388.0
Hydrogen Bond Donor Count	13.0
Heavy Atom Count	79.0
Isotope Atom Count	0.0
Molecular Complexity	2300.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	27.0
Uniprot Id	Q9YQ12
Iupac Name	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Prediction Hob	0.0
Xlogp	0.1
Molecular Formula	C55H86O24
Prediction Swissadme	0.0
Inchi Key	YOSIWGSGLDDTHJ-IVKVKCDBSA-N
Fcsp3	0.8727272727272727
Logs	-2.702
Rotatable Bond Count	16.0
Logd	0.807
Compound Name	Isoescin IA
Prediction Hob Swissadme	0.0
Exact Mass	1130.55
Formal Charge	0.0
Monoisotopic Mass	1130.55
Hydrogen Bond Acceptor Count	24.0
Molecular Weight	1131.3
Covalent Unit Count	1.0
Total Atom Stereocenter Count	27.0
Total Bond Stereocenter Count	1.0
Esol	-5.873467799999998
Inchi	InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
Smiles	C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
Nring	8.0
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 Assamica (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Aesculus Californica (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Aesculus Carnea (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Aesculus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
7. Outgoing r'ship FOUND_IN to/from Aesculus Glabra (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Aesculus Hippocastanum (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Aesculus Indica (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Aesculus Turbinata (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Albizia Chinensis (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Albizzia Chinensis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Alpinia Chinensis (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Anthocephalus Chinensis (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Aralia Chinensis (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Arundina Chinensis (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Astilbe Chinensis (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Atractylodes Chinensis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Aucuba Chinensis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Belamcanda Chinensis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Blumea Chinensis (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Boerhavia Chinensis (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Clematis Chinensis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Coptis Chinensis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Cryptocarya Chinensis (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Cuscuta Chinensis (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Desmos Chinensis (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Dianthus Chinensis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Dicliptera Chinensis (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Eremurus Chinensis (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Hydrangea Chinensis (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Impatiens Chinensis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Iris Lactea (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Ixeris Chinensis (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Ixora Chinensis (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Listea Chinensis (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Lobelia Chinensis (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Matsumurella Chinensis (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Odontosoria Chinensis (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Osbeckia Chinensis (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Paederia Chinensis (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Persicaria Chinensis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Polygala Chinensis (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Potentilla Chinensis (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Pothos Chinensis (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Rhus Chinensis (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Rosa Chinensis (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Salacia Chinensis (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Saururus Chinensis (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Scolopia Chinensis (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Siphonostegia Chinensis (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Sphenomeris Chinensis (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Stauntonia Chinensis (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Symplocos Chinensis (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Tamarix Chinensis (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Taxillus Chinensis (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Taxus Chinensis (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Thermopsis Chinensis (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Tsuga Chinensis (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Tupistra Chinensis (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:

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Isoescin IA

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Phytochemical Properties

Associated Connections 79

Plant Connections 79