Esculin hydrate

PubChem CID: 16211025

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Compound Synonyms	Esculin hydrate, Esculin sesquihydrate, 66778-17-4, 1217453-54-7, CHEBI:73111, MFCD00149492, 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, hydrate, 7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside--water (1/1), Esculetin-6-beta-D-glucopyranoside, Aesculin hydrate, SR-01000633930, Esculin (hydrate), Esculinsesquihydrate, 7-hydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2H-chromen-2-one hydrate, Esculin hydrate, >=98%, MLS002695944, SCHEMBL829959, CHEMBL1718108, DTXSID60583344, Esculin hydrate, analytical standard, Esculin sesquihydrate, p.a., 98%, AKOS025310104, Esculin hydrate, >=98.0% (HPLC), ME10539, AS-11688, DA-63283, SMR001562115, Esculin sesquihydrate, tested according to DAB, SR-01000633930-4, Q27140313, Esculin Sesquihydrate min. 97.5%, DAB, for biochemistry, 7-Hydroxy-2-oxo-2H-1-benzopyran-6-yl beta-D-glucopyranoside--water (1/1), 6,7-Dihydroxycoumarine-6-glucopyranoside, Esculetin-6-b-D-glucopyranoside, Aesculin, Aesculinum, 7-hydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2H-chromen-2-one hydrate
Topological Polar Surface Area	147.0
Hydrogen Bond Donor Count	6.0
Heavy Atom Count	25.0
Isotope Atom Count	0.0
Molecular Complexity	495.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Uniprot Id	O95149, O89049, O75496, Q99700, Q6P179, Q9NZ08
Iupac Name	7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, hydrate
Prediction Hob	0.0
Target Id	NPT3904
Molecular Formula	C15H18O10
Prediction Swissadme	0.0
Inchi Key	CQYPGSKIFJFVDQ-QWFKVUSTSA-N
Fcsp3	0.4
Logs	-1.864
Rotatable Bond Count	3.0
Logd	-0.489
Compound Name	Esculin hydrate
Prediction Hob Swissadme	0.0
Exact Mass	358.09
Formal Charge	0.0
Monoisotopic Mass	358.09
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	358.3
Covalent Unit Count	2.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	0.0
Esol	-0.4143538000000003
Inchi	InChI=1S/C15H16O9.H2O/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17, /h1-4,10,12-17,19-21H,5H2, 1H2/t10-,12-,13+,14-,15-, /m1./s1
Smiles	C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O.O
Nring	3.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Aconitum Excelsum (Plant) Rel Props:Reference:
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77. Outgoing r'ship FOUND_IN to/from Euphorbia Heterophylla (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Euphorbia Heyneana (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Euphorbia Hirta (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Euphorbia Hispida (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Euphorbia Humifusa (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Euphorbia Hylonoma (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Euphorbia Hypericifolia (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Euphorbia Hyssopifolia (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Euphorbia Iberica (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Euphorbia Indica (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Euphorbia Ingens (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Euphorbia Jaxartica (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Euphorbia Jolkinii (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Euphorbia Kamerunica (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Euphorbia Kansui (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Euphorbia Lacei (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Euphorbia Lactea (Plant) Rel Props:Reference:
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97. Outgoing r'ship FOUND_IN to/from Euphorbia Latazi (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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131. Outgoing r'ship FOUND_IN to/from Euphorbia Pubescens (Plant) Rel Props:Reference:
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143. Outgoing r'ship FOUND_IN to/from Euphorbia Sieboldiana (Plant) Rel Props:Reference:
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147. Outgoing r'ship FOUND_IN to/from Euphorbia Stracheyi (Plant) Rel Props:Reference:
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150. Outgoing r'ship FOUND_IN to/from Euphorbia Thymifolia (Plant) Rel Props:Reference:
151. Outgoing r'ship FOUND_IN to/from Euphorbia Tibetica (Plant) Rel Props:Reference:
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156. Outgoing r'ship FOUND_IN to/from Euphorbia Turczaninowii (Plant) Rel Props:Reference:
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160. Outgoing r'ship FOUND_IN to/from Farsetia Stylosa (Plant) Rel Props:Reference:
161. Outgoing r'ship FOUND_IN to/from Fraxinus Angustifolia (Plant) Rel Props:Reference:
162. Outgoing r'ship FOUND_IN to/from Fraxinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
163. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Reference:
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170. Outgoing r'ship FOUND_IN to/from Fraxinus Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
171. Outgoing r'ship FOUND_IN to/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
172. Outgoing r'ship FOUND_IN to/from Fraxinus Paxiana (Plant) Rel Props:Source_db:npass_chem_all
173. Outgoing r'ship FOUND_IN to/from Fraxinus Quadrangulata (Plant) Rel Props:Reference:
174. Outgoing r'ship FOUND_IN to/from Fraxinus Stylosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
175. Outgoing r'ship FOUND_IN to/from Fraxinus Szaboana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
176. Outgoing r'ship FOUND_IN to/from Hasteola Suaveolens (Plant) Rel Props:Reference:
177. Outgoing r'ship FOUND_IN to/from Hymenodictyon Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
178. Outgoing r'ship FOUND_IN to/from Hymenodictyon Obovatum (Plant) Rel Props:Reference:
179. Outgoing r'ship FOUND_IN to/from Hymenodictyon Orixense (Plant) Rel Props:Reference:
180. Outgoing r'ship FOUND_IN to/from Hyptis Suaveolens (Plant) Rel Props:Reference:
181. Outgoing r'ship FOUND_IN to/from Juglans Mandshurica (Plant) Rel Props:Reference:
182. Outgoing r'ship FOUND_IN to/from Lindelofia Stylosa (Plant) Rel Props:Reference:
183. Outgoing r'ship FOUND_IN to/from Macropiper Excelsum (Plant) Rel Props:Reference:
184. Outgoing r'ship FOUND_IN to/from Melilotus Alba (Plant) Rel Props:Reference:
185. Outgoing r'ship FOUND_IN to/from Melilotus Albus (Plant) Rel Props:Reference:
186. Outgoing r'ship FOUND_IN to/from Melilotus Indica (Plant) Rel Props:Reference:
187. Outgoing r'ship FOUND_IN to/from Melilotus Indicum (Plant) Rel Props:Reference:
188. Outgoing r'ship FOUND_IN to/from Melilotus Indicus (Plant) Rel Props:Reference:
189. Outgoing r'ship FOUND_IN to/from Melilotus Messanensis (Plant) Rel Props:Reference:
190. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Reference:
191. Outgoing r'ship FOUND_IN to/from Melilotus Tauricus (Plant) Rel Props:Reference:
192. Outgoing r'ship FOUND_IN to/from Mentha Suaveolens (Plant) Rel Props:Reference:
193. Outgoing r'ship FOUND_IN to/from Nauclea Rhynchophylla (Plant) Rel Props:Reference:
194. Outgoing r'ship FOUND_IN to/from Oricia Suaveolens (Plant) Rel Props:Reference:
195. Outgoing r'ship FOUND_IN to/from Pinus Bungeana (Plant) Rel Props:Reference:
196. Outgoing r'ship FOUND_IN to/from Pluchea Suaveolens (Plant) Rel Props:Reference:
197. Outgoing r'ship FOUND_IN to/from Poikilospermum Suaveolens (Plant) Rel Props:Reference:
198. Outgoing r'ship FOUND_IN to/from Prunus Mandshurica (Plant) Rel Props:Reference:
199. Outgoing r'ship FOUND_IN to/from Rhizophora Stylosa (Plant) Rel Props:Reference:
200. Outgoing r'ship FOUND_IN to/from Rhynchosia Suaveolens (Plant) Rel Props:Reference:
201. Outgoing r'ship FOUND_IN to/from Senecio Suaveolens (Plant) Rel Props:Reference:
202. Outgoing r'ship FOUND_IN to/from Spermadictyon Suaveolens (Plant) Rel Props:Reference:
203. Outgoing r'ship FOUND_IN to/from Uncaria Rhynchophylla (Plant) Rel Props:Reference:
204. Outgoing r'ship FOUND_IN to/from Viola Mandshurica (Plant) Rel Props:Reference:

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Associated Connections 204

Plant Connections 204