(3R,4R,5R)-5-[(2S,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid

PubChem CID: 10436502

Connections displayed (default: 10).

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Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	211.0
Hydrogen Bond Donor Count	7.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC(CC1CCCCC1)C1C2CCCCC2CC1C1CCCCC1
Deep Smiles	OC=O)/C=C/cccccc6[C@@H]C=O)O[C@@H]CC=C[C@H][C@H]6O))O)))C=O)O)))))))[C@H]O5)cccccc6)O))O)))))))))O
Heavy Atom Count	37.0
Classyfire Class	2-arylbenzofuran flavonoids
Scaffold Graph Node Level	OC(OC1CCCCC1)C1C2CCCCC2OC1C1CCCCC1
Isotope Atom Count	0.0
Molecular Complexity	946.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	(3R,4R,5R)-5-[(2S,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	0.6
Gsk 4 400 Rule	False
Molecular Formula	C25H22O12
Scaffold Graph Node Bond Level	O=C(OC1CC=CCC1)C1c2ccccc2OC1c1ccccc1
Prediction Swissadme	0.0
Inchi Key	IJAGKEKOJGWANE-KCBWXHRDSA-N
Silicos It Class	Soluble
Fcsp3	0.24
Logs	-3.026
Rotatable Bond Count	7.0
Logd	0.381
Synonyms	brainic acid
Esol Class	Soluble
Functional Groups	CC(=CC)C(=O)O, CO, COC(C)=O, c/C=C/C(=O)O, cO, cOC
Compound Name	(3R,4R,5R)-5-[(2S,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
Prediction Hob Swissadme	0.0
Exact Mass	514.111
Formal Charge	0.0
Monoisotopic Mass	514.111
Hydrogen Bond Acceptor Count	12.0
Molecular Weight	514.4
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	False
Esol	-3.2107218000000017
Inchi	InChI=1S/C25H22O12/c26-13-4-2-11(7-15(13)28)22-20(19-10(3-6-18(30)31)1-5-14(27)23(19)37-22)25(35)36-17-9-12(24(33)34)8-16(29)21(17)32/h1-8,16-17,20-22,26-29,32H,9H2,(H,30,31)(H,33,34)/b6-3+/t16-,17-,20-,21-,22-/m1/s1
Smiles	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)[C@H]2[C@H](OC3=C(C=CC(=C23)/C=C/C(=O)O)O)C4=CC(=C(C=C4)O)O
Nring	4.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	1.0
Egan Rule	False

1. Outgoing r'ship FOUND_IN to/from Ageratina Tomentella (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Alangium Chinense (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Alisma Orientalis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Blechnum Orientale (Plant) Rel Props:Reference:ISBN:9788185042084
6. Outgoing r'ship FOUND_IN to/from Brainea Insignis (Plant) Rel Props:Reference:ISBN:9788185042145
7. Outgoing r'ship FOUND_IN to/from Bunias Orientalis (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Canna Orientalis (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Celtis Orientalis (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Cirsium Chinense (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Clematis Orientalis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Clerodendrum Chinense (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Clinopodium Chinense (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Consolida Orientalis (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Cynanchum Chinense (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Cyperus Amabilis (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Davallia Orientalis (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Digitalis Orientalis (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Elaeagnus Orientalis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Eragrostis Amabilis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Eriosema Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
23. Outgoing r'ship FOUND_IN to/from Eriosema Kraussianum (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Erythrina Orientalis (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Eupatorium Chinense (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Glycine Tomentella (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Hyacinthus Orientalis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Hypericum Chinense (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Liquidambar Orientalis (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Loropetalum Chinense (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Lycopodium Chinense (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Matteuccia Orientalis (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Matteuccia Struthiopteris (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Myrtopsis Sellingii (Plant) Rel Props:Source_db:npass_chem_all
36. Outgoing r'ship FOUND_IN to/from Nauclea Orientalis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Persicaria Orientalis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Phellodendron Chinense (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Platanus Orientalis (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Platycladus Orientalis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Polygonum Chinense (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Rhododendron Anthopogon (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Rhododendron Anthopogonoides (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Rhododendron Arboreum (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Rhododendron Aureum (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Rhododendron Barbatum (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Rhododendron Brachycarpum (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Rhododendron Campanulatum (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Rhododendron Campylocarpum (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Rhododendron Capitatum (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Rhododendron Cinnabarinum (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Rhododendron Collettianum (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Rhododendron Dahuricum (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Rhododendron Dauricum (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Rhododendron Edgeworthii (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Rhododendron Ellipticum (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Rhododendron Falconeri (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Rhododendron Farrerae (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Rhododendron Fauriei (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Rhododendron Ferrugineum (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Rhododendron Formosanum (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Rhododendron Formosum (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Rhododendron Grande (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Rhododendron Hodgsonii (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Rhododendron Japonicum (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Rhododendron Javanicum (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Rhododendron Latoucheae (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Rhododendron Lepidotum (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Rhododendron Luteum (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Rhododendron Maximum (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Rhododendron Metternichii (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
74. Outgoing r'ship FOUND_IN to/from Rhododendron Molle (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Rhododendron Mucronatum (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Rhododendron Mucronulatum (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Rhododendron Niveum (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Rhododendron Ovatum (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Rhododendron Ponticum (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Rhododendron Przewalskii (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Rhododendron Simsii (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Rhododendron Spiciforme (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Rhododendron Thomsonii (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Rhododendron Tomentosum (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Rhododendron Ungerni (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Rhododendron Vaccinioides (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Rhododendron Veitchianum (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Rhododendron Webbianum (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Ribes Fasciculatum (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Scutellaria Orientalis (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Sida Orientalis (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Sigesbeckia Orientalis (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Stipa Orientalis (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Strychnos Aculeata (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Strychnos Aenea (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Strychnos Afzelii (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Strychnos Amazonica (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Strychnos Angustiflora (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Strychnos Camptoneura (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Strychnos Cathayensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
101. Outgoing r'ship FOUND_IN to/from Strychnos Colubrina (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Strychnos Decussata (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Strychnos Diplotricha (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Strychnos Dolichothyrsa (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Strychnos Elaeocarpa (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Strychnos Erichsonii (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Strychnos Fendleri (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Strychnos Froesii (Plant) Rel Props:Reference:
109. Outgoing r'ship FOUND_IN to/from Strychnos Gossweileri (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Strychnos Henningsii (Plant) Rel Props:Reference:
111. Outgoing r'ship FOUND_IN to/from Strychnos Icaja (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Strychnos Ignatii (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Strychnos Ledermannii (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Strychnos Ligustrina (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Strychnos Malaccensis (Plant) Rel Props:Reference:
116. Outgoing r'ship FOUND_IN to/from Strychnos Minor (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Strychnos Nitida (Plant) Rel Props:Reference:
118. Outgoing r'ship FOUND_IN to/from Strychnos Panamensis (Plant) Rel Props:Reference:
119. Outgoing r'ship FOUND_IN to/from Strychnos Potatorum (Plant) Rel Props:Reference:
120. Outgoing r'ship FOUND_IN to/from Strychnos Spinosa (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Strychnos Splendens (Plant) Rel Props:Reference:
122. Outgoing r'ship FOUND_IN to/from Strychnos Staudtii (Plant) Rel Props:Reference:
123. Outgoing r'ship FOUND_IN to/from Strychnos Tabascana (Plant) Rel Props:Reference:
124. Outgoing r'ship FOUND_IN to/from Strychnos Tomentosa (Plant) Rel Props:Reference:
125. Outgoing r'ship FOUND_IN to/from Strychnos Tricalysioides (Plant) Rel Props:Reference:
126. Outgoing r'ship FOUND_IN to/from Strychnos Triplinervia (Plant) Rel Props:Reference:
127. Outgoing r'ship FOUND_IN to/from Strychnos Usambarensis (Plant) Rel Props:Reference:
128. Outgoing r'ship FOUND_IN to/from Strychnos Vanprukii (Plant) Rel Props:Reference:
129. Outgoing r'ship FOUND_IN to/from Strychnos Wallichiana (Plant) Rel Props:Reference:
130. Outgoing r'ship FOUND_IN to/from Terminalia Chebula (Plant) Rel Props:Reference:
131. Outgoing r'ship FOUND_IN to/from Thesium Chinense (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Thuja Orientalis (Plant) Rel Props:Reference:
133. Outgoing r'ship FOUND_IN to/from Tragopogon Orientalis (Plant) Rel Props:Reference:
134. Outgoing r'ship FOUND_IN to/from Trema Orientalis (Plant) Rel Props:Reference:
135. Outgoing r'ship FOUND_IN to/from Trichocolea Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
136. Outgoing r'ship FOUND_IN to/from Typha Orientalis (Plant) Rel Props:Reference:
137. Outgoing r'ship FOUND_IN to/from Uncaria Orientalis (Plant) Rel Props:Reference:
138. Outgoing r'ship FOUND_IN to/from Verbascum Chinense (Plant) Rel Props:Reference:
139. Outgoing r'ship FOUND_IN to/from Vernonia Chinense (Plant) Rel Props:Reference:
140. Outgoing r'ship FOUND_IN to/from Vismia Orientalis (Plant) Rel Props:Reference:
141. Outgoing r'ship FOUND_IN to/from Woodwardia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
142. Outgoing r'ship FOUND_IN to/from Wulfenia Orientalis (Plant) Rel Props:Reference:
143. Outgoing r'ship FOUND_IN to/from Zosima Orientalis (Plant) Rel Props:Reference:

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(3R,4R,5R)-5-[(2S,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid

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Phytochemical Properties

Associated Connections 143

Plant Connections 143