Casimiroedine

PubChem CID: 5281818

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Compound Synonyms	Casimiroedine, (E)-Casimiroedine, Casimiroedin, Cassimiroedine, 577E0U1P0H, 5853-02-1, (E)-N-methyl-3-phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide, Cinnamamide, N-(2-(1-beta-D-glucopyranosylimidazol-4-yl)ethyl)-N-methyl-, NSC-140860, NSC 140860, CASIMIROEDINE [MI], UNII-577E0U1P0H, CHEBI:3451, CINNAMAMIDE, N-(2-(1-.BETA.-D-GLUCOPYRANOSYLIMIDAZOL-4-YL)ETHYL)-N-METHYL-, 4-(2-(N-Methyl-N-trans-cinnamoylamino)ethyl)-1-beta-D-glucopyranosylimidazole, 2-Propenamide, N-(2-(1-beta-D-glucopyranosyl-1H-imidazol-4-yl)ethyl)-N-methyl-3-phenyl-, (E)-, Nalpha-Cinnamoyl-Nalpha-methylhistamine N-glucoside, Q27106085, N-[2-(1-b-D-Glucopyranosyl-1H-imidazol-4-yl)ethyl]-N-methyl-3-phenyl-2-propenamide, 9CI, (2E)-N-methyl-3-phenyl-N-(2-{1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-imidazol-4-yl}ethyl)prop-2-enamide, 2-PROPENAMIDE, N-(2-(1-.BETA.-D-GLUCOPYRANOSYL-1H-IMIDAZOL-4-YL)ETHYL)-N-METHYL-3-PHENYL-, (2E)-
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	128.0
Hydrogen Bond Donor Count	4.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC(CCCC1CCC(C2CCCCC2)C1)CCC1CCCCC1
Deep Smiles	OC[C@H]O[C@@H]ncncc5)CCNC=O)/C=C/cccccc6)))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count	30.0
Classyfire Class	Organooxygen compounds
Scaffold Graph Node Level	OC(CCC1CCCCC1)NCCC1CN(C2CCCCO2)CN1
Classyfire Subclass	Carbohydrates and carbohydrate conjugates
Isotope Atom Count	0.0
Molecular Complexity	585.0
Database Name	cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	(E)-N-methyl-3-phenyl-N-[2-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide
Prediction Hob	1.0
Class	Organooxygen compounds
Veber Rule	True
Classyfire Superclass	Organic oxygen compounds
Xlogp	-0.3
Superclass	Organic oxygen compounds
Subclass	Carbohydrates and carbohydrate conjugates
Gsk 4 400 Rule	False
Molecular Formula	C21H27N3O6
Scaffold Graph Node Bond Level	O=C(C=Cc1ccccc1)NCCc1cn(C2CCCCO2)cn1
Prediction Swissadme	1.0
Inchi Key	CSFQQZOIHVWGMN-BBAXEOEJSA-N
Silicos It Class	Soluble
Fcsp3	0.4285714285714285
Logs	-1.613
Rotatable Bond Count	7.0
State	Solid
Logd	0.751
Synonyms	N-[2-(1-b-D-Glucopyranosyl-1H-imidazol-4-yl)ethyl]-N-methyl-3-phenyl-2-propenamide, 9ci, Nalpha-cinnamoyl-nalpha-methylhistamine N-glucoside, casimiroedine
Esol Class	Very soluble
Functional Groups	CO, COC, c/C=C/C(=O)N(C)C, cn(c)C, cnc
Compound Name	Casimiroedine
Kingdom	Organic compounds
Prediction Hob Swissadme	1.0
Exact Mass	417.19
Formal Charge	0.0
Monoisotopic Mass	417.19
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	417.5
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	1.0
Molecular Framework	Aromatic heteromonocyclic compounds
Lipinski Rule Of 5	True
Esol	-1.9573977333333334
Inchi	InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1
Smiles	CN(CCC1=CN(C=N1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)/C=C/C3=CC=CC=C3
Nring	3.0
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Taxonomy Direct Parent	Glycosylamines

1. Outgoing r'ship FOUND_IN to/from Acrostichum Aureum (Plant) Rel Props:Reference:
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46. Outgoing r'ship FOUND_IN to/from Caralluma Attenualta (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Caralluma Edulis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Caralluma Indica (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Caralluma Russeliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
50. Outgoing r'ship FOUND_IN to/from Caralluma Stalagmifera (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Caralluma Tuberculata (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Caralluma Umbellata (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Carissa Edulis (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Carpobrotus Edulis (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Casimiroa Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
56. Outgoing r'ship FOUND_IN to/from Casimiroa Tetrameria (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Catha Edulis (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Ceterach Officinarum (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Croton Californicus (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Cyclamen Purpurascens (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Dalbergia Assamica (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Dalbergia Candenatensis (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Dalbergia Cearensis (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Dalbergia Cochinchinensis (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Dalbergia Congestiflora (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Dalbergia Cultrata (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Dalbergia Ecastaphyllum (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Dalbergia Ferruginea (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Dalbergia Frutescens (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Dalbergia Horrida (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Dalbergia Hupeana (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Dalbergia Lanceolaria (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Dalbergia Latifolia (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Dalbergia Louvelii (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Dalbergia Melanoxylon (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Dalbergia Miscolobium (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Dalbergia Monetaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
78. Outgoing r'ship FOUND_IN to/from Dalbergia Nigra (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Dalbergia Nitidula (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Dalbergia Odorifera (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Dalbergia Oliveri (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Dalbergia Oogeinensis (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Dalbergia Parviflora (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Dalbergia Pervillei (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Dalbergia Riparia (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Dalbergia Rubiginosa (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Dalbergia Sericea (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Dalbergia Sisso (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Dalbergia Sissoides (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Dalbergia Sissoo (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Dalbergia Spinosa (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Dalbergia Spruceana (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Dalbergia Stevensonii (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Dalbergia Stipulacea (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Dalbergia Variabilis (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Dalbergia Volubilis (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Debregeasia Edulis (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Elaichi Amomum (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Eranthemum Purpurascens (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Espeletiopsis Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
101. Outgoing r'ship FOUND_IN to/from Eugenia Edulis (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Euphorbia Officinarum (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Helianthus Californicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
105. Outgoing r'ship FOUND_IN to/from Helianthus Canescens (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Helianthus Ciliaris (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Helianthus Divaricatus (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Helianthus Maximiliani (Plant) Rel Props:Reference:
109. Outgoing r'ship FOUND_IN to/from Helianthus Mollis (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Helianthus Niveus (Plant) Rel Props:Reference:
111. Outgoing r'ship FOUND_IN to/from Helianthus Pumilus (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Helianthus Strumosus (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Helianthus Tuberosus (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Helleborus Purpurascens (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Heuchera Cylindrica (Plant) Rel Props:Reference:
116. Outgoing r'ship FOUND_IN to/from Hydrodictyon Reticulatum (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
118. Outgoing r'ship FOUND_IN to/from Luffa Cylindrica (Plant) Rel Props:Reference:
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123. Outgoing r'ship FOUND_IN to/from Phyllostachys Edulis (Plant) Rel Props:Reference:
124. Outgoing r'ship FOUND_IN to/from Physalis Edulis (Plant) Rel Props:Reference:
125. Outgoing r'ship FOUND_IN to/from Pilosella Officinarum (Plant) Rel Props:Reference:
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127. Outgoing r'ship FOUND_IN to/from Piper Officinarum (Plant) Rel Props:Reference:
128. Outgoing r'ship FOUND_IN to/from Plectranthus Amboinicus (Plant) Rel Props:Reference:
129. Outgoing r'ship FOUND_IN to/from Plectranthus Ambonicus (Plant) Rel Props:Reference:
130. Outgoing r'ship FOUND_IN to/from Plectranthus Barbatus (Plant) Rel Props:Reference:
131. Outgoing r'ship FOUND_IN to/from Plectranthus Caninus (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Plectranthus Ernstii (Plant) Rel Props:Reference:
133. Outgoing r'ship FOUND_IN to/from Plectranthus Fruticosus (Plant) Rel Props:Reference:
134. Outgoing r'ship FOUND_IN to/from Plectranthus Glabratus (Plant) Rel Props:Reference:
135. Outgoing r'ship FOUND_IN to/from Plectranthus Glandulosus (Plant) Rel Props:Reference:
136. Outgoing r'ship FOUND_IN to/from Plectranthus Hereroensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
137. Outgoing r'ship FOUND_IN to/from Plectranthus Lanuginosus (Plant) Rel Props:Reference:
138. Outgoing r'ship FOUND_IN to/from Plectranthus Mollis (Plant) Rel Props:Reference:
139. Outgoing r'ship FOUND_IN to/from Plectranthus Myrianthus (Plant) Rel Props:Reference:
140. Outgoing r'ship FOUND_IN to/from Plectranthus Nummularius (Plant) Rel Props:Reference:
141. Outgoing r'ship FOUND_IN to/from Plectranthus Purpuratus (Plant) Rel Props:Reference:
142. Outgoing r'ship FOUND_IN to/from Plectranthus Rotundifolius (Plant) Rel Props:Reference:
143. Outgoing r'ship FOUND_IN to/from Plectranthus Scutellarioides (Plant) Rel Props:Reference:
144. Outgoing r'ship FOUND_IN to/from Plectranthus Sylvestris (Plant) Rel Props:Reference:
145. Outgoing r'ship FOUND_IN to/from Plectranthus Vettiveroides (Plant) Rel Props:Reference:
146. Outgoing r'ship FOUND_IN to/from Pogostemon Purpurascens (Plant) Rel Props:Reference:
147. Outgoing r'ship FOUND_IN to/from Polypodium Aureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
148. Outgoing r'ship FOUND_IN to/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference:
149. Outgoing r'ship FOUND_IN to/from Polypodium Vulgare (Plant) Rel Props:Reference:
150. Outgoing r'ship FOUND_IN to/from Pyrularia Edulis (Plant) Rel Props:Reference:
151. Outgoing r'ship FOUND_IN to/from Renealmia Alpinia (Plant) Rel Props:Reference:
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153. Outgoing r'ship FOUND_IN to/from Saccharum Officinarum (Plant) Rel Props:Reference:
154. Outgoing r'ship FOUND_IN to/from Sansevieria Cylindrica (Plant) Rel Props:Reference:
155. Outgoing r'ship FOUND_IN to/from Spiraea Canescens (Plant) Rel Props:Reference:
156. Outgoing r'ship FOUND_IN to/from Spiraea Darjeelingensis (Plant) Rel Props:Reference:
157. Outgoing r'ship FOUND_IN to/from Spiraea Formosa (Plant) Rel Props:Reference:
158. Outgoing r'ship FOUND_IN to/from Spiraea Formosana (Plant) Rel Props:Reference:
159. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
160. Outgoing r'ship FOUND_IN to/from Spiraea Mongolica (Plant) Rel Props:Reference:
161. Outgoing r'ship FOUND_IN to/from Spiraea Prunifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
162. Outgoing r'ship FOUND_IN to/from Spiraea Subrotundifolia (Plant) Rel Props:Reference:
163. Outgoing r'ship FOUND_IN to/from Spiraea Tanguensis (Plant) Rel Props:Reference:
164. Outgoing r'ship FOUND_IN to/from Spiraea Thunbergii (Plant) Rel Props:Reference:
165. Outgoing r'ship FOUND_IN to/from Swertia Purpurascens (Plant) Rel Props:Reference:
166. Outgoing r'ship FOUND_IN to/from Ursinia Abrotanifolia (Plant) Rel Props:Reference:
167. Outgoing r'ship FOUND_IN to/from Ursinia Anthemoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
168. Outgoing r'ship FOUND_IN to/from Ursinia Speciosa (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 168

Plant Connections 168