(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 13787750

Connections displayed (default: 10).

Loading graph...

ℹ️ Click here to know more about the properties

Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	376.0
Hydrogen Bond Donor Count	14.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CCC(CC2CCCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3)C2CC2CCCCC2)CC1
Np Classifier Class	Spirostane steroids
Deep Smiles	OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)[C@H]O)C[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O
Heavy Atom Count	75.0
Classyfire Class	Steroids and steroid derivatives
Scaffold Graph Node Level	C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1
Classyfire Subclass	Steroidal glycosides
Isotope Atom Count	0.0
Molecular Complexity	1930.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	33.0
Iupac Name	(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	-1.8
Gsk 4 400 Rule	False
Molecular Formula	C51H84O24
Scaffold Graph Node Bond Level	C1CCC(OC2CCOC(OC3CCC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)OC3)C2OC2CCCCO2)OC1
Prediction Swissadme	0.0
Inchi Key	ZQEKBPUAGJKEQO-FMLONHBLSA-N
Fcsp3	1.0
Logs	-2.519
Rotatable Bond Count	12.0
Logd	0.673
Synonyms	eruboside b, eruboside-b(ii)
Functional Groups	CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC
Compound Name	(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme	0.0
Exact Mass	1080.54
Formal Charge	0.0
Monoisotopic Mass	1080.54
Hydrogen Bond Acceptor Count	24.0
Molecular Weight	1081.2
Covalent Unit Count	1.0
Total Atom Stereocenter Count	33.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-4.630095800000007
Inchi	InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,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-/m1/s1
Smiles	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)O)C)C)OC1
Nring	10.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Steroids

1. Outgoing r'ship FOUND_IN to/from Abelmoschus Moschatus (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Acacia Decurrens (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Acer Rubrum (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Allium Ascalonicum (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Allium Azureum (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Allium Carolinianum (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Allium Cepa (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Allium Consanguineum (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Allium Fistulosum (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Allium Hookeri (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Allium Humile (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Allium Macleanii (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Allium Macrostemon (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Allium Monspessulanum (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Allium Neapolitanum (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Allium Nutans (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Allium Przewalskianum (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Allium Rhabdotum (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Allium Rosenorum (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
24. Outgoing r'ship FOUND_IN to/from Allium Schoenoprasum (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Allium Stipitatum (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Allium Stracheyi (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Allium Tuberosum (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Allium Ursinum (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Allium Victorialis (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Allium Wallichii (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Aniba Duckei (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
33. Outgoing r'ship FOUND_IN to/from Aniba Parviflora (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Aniba Rosaeodora (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Aniba Santalodora (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Archangelica Decurrens (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Berberis Actinacantha (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Berberis Amurensis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Berberis Aristata (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Berberis Asiatica (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Berberis Baluchistanica (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Berberis Brandisiana (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Berberis Chitria (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Berberis Concinna (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Berberis Coriaria (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Berberis Crataegina (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Berberis Darwinii (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Berberis Diaphana (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Berberis Dictyophylla (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Berberis Dubia (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Berberis Floribunda (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Berberis Fortunei (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Berberis Ichiana (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Berberis Insignis (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
56. Outgoing r'ship FOUND_IN to/from Berberis Jaeschkeana (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Berberis Japonica (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Berberis Julianae (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Berberis Kawakamii (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Berberis Koreana (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Berberis Lambertii (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Berberis Laurina (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Berberis Lycium (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Berberis Nepalensis (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Berberis Oblonga (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Berberis Orthobotrys (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Berberis Pachyacantha (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Berberis Petiolaris (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Berberis Poiretii (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Berberis Potaninii (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Berberis Pseudumbellata (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Berberis Repens (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Berberis Thunbergii (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Berberis Tinctoria (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Berberis Tschonoskiana (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Berberis Ulcina (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Berberis Umbellata (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Berberis Valdiviana (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Berberis Virescens (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Berberis Vulgaris (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Berberis Wallichiana (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Berberis Wilsonae (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Berberis Zycium (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Calamus Latifolius (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Caus Latifolius (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Corallium Rubrum (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Coriandrum Sativum (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Cyclosorus Parasiticus (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Dictamnus Angustifolius (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Echinopsis Latifolius (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Echium Rubrum (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
93. Outgoing r'ship FOUND_IN to/from Elephantopus Carolinianus (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Elephantopus Hirtiflorus (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Elephantopus Mollis (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Elephantopus Scaber (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Herbertus Aduncus (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
99. Outgoing r'ship FOUND_IN to/from Isoplexis Chalcantha (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
101. Outgoing r'ship FOUND_IN to/from Lathyrus Latifolius (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Lepidium Sativum (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Leptochilus Decurrens (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
105. Outgoing r'ship FOUND_IN to/from Libocedrus Plumosa (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Lilium Rubrum (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Lindera Megaphylla (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Loranthus Falcatus (Plant) Rel Props:Reference:
109. Outgoing r'ship FOUND_IN to/from Loranthus Longiflorus (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
111. Outgoing r'ship FOUND_IN to/from Lupinus Angustifolius (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Ochna Integerrima (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Pareptochilus Decurrens (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Phenax Angustifolius (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Pistacia Integerrima (Plant) Rel Props:Reference:
116. Outgoing r'ship FOUND_IN to/from Pisum Sativum (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:
118. Outgoing r'ship FOUND_IN to/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
119. Outgoing r'ship FOUND_IN to/from Senecio Latifolius (Plant) Rel Props:Reference:
120. Outgoing r'ship FOUND_IN to/from Solidago Decurrens (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Triticum Sativum (Plant) Rel Props:Reference:
122. Outgoing r'ship FOUND_IN to/from Viguiera Decurrens (Plant) Rel Props:Reference:

Back to Browse Back to Home

GRAYU Website

Grayu

Graph

Phytochemical Properties

Associated Connections 122

Plant Connections 122