3,4-O-Trans-Caffeoylquinic Acid Methyl Ester

PubChem CID: 10052718

Connections displayed (default: 10).

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Compound Synonyms	188742-80-5, 4,5-Di-O-caffeoylquinic acid methyl ester, Methyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate, 4,5-O-Dicaffeoyl quinic acid methyl ester, 3,4-O-TRANS-CAFFEOYLQUINIC ACID METHYL ESTER, Methyl (1R,3R,4S,5R)-3,4-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,5-dihydroxycyclohexane-1-carboxylate, CHEMBL516541, HY-N12305, MSK168461, AKOS040761130, FS-7145, DA-49669, CS-0897460, E80580, (1R,2S,3R,5R)-3,5-Dihydroxy-5-(methoxycarbonyl)cyclohexane-1,2-diyl (2E,2'E)-bis(3-(3,4-dihydroxyphenyl)acrylate), 4,5-Di-O-caffeoylquinic methyl esterMethyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
Topological Polar Surface Area	200.0
Hydrogen Bond Donor Count	6.0
Heavy Atom Count	38.0
Isotope Atom Count	0.0
Molecular Complexity	903.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Iupac Name	methyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
Prediction Hob	0.0
Xlogp	1.9
Molecular Formula	C26H26O12
Prediction Swissadme	0.0
Inchi Key	PKJBSZTYNDRXEQ-GMGOHGFSSA-N
Fcsp3	0.2692307692307692
Logs	-2.482
Rotatable Bond Count	10.0
Logd	1.112
Compound Name	3,4-O-Trans-Caffeoylquinic Acid Methyl Ester
Prediction Hob Swissadme	0.0
Exact Mass	530.142
Formal Charge	0.0
Monoisotopic Mass	530.142
Hydrogen Bond Acceptor Count	12.0
Molecular Weight	530.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	2.0
Esol	-3.868172610526318
Inchi	InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24+,26-/m1/s1
Smiles	COC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
Nring	3.0
Defined Bond Stereocenter Count	2.0

1. Outgoing r'ship FOUND_IN to/from Acacia Pubescens (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Aeollanthus Pubescens (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Angelica Pubescens (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Betula Pubescens (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Calystegia Pubescens (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Centrosema Pubescens (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Cinchona Pubescens (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Cleome Brachycarpa (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Consolida Pubescens (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Ehretia Pubescens (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Epimedium Pubescens (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Euphorbia Pubescens (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Holarrhena Pubescens (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Ilex Affinis (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Ilex Amara (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Ilex Aquifolium (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Ilex Brevicuspis (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Ilex Cornuta (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Ilex Denticulata (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Ilex Dumosa (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Ilex Excelsa (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Ilex Hainanensis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Ilex Kaushue (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Ilex Latifolia (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Ilex Lepta (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Ilex Macropoda (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Ilex Paraguariensis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Ilex Pedunculosa (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
30. Outgoing r'ship FOUND_IN to/from Ilex Purpurea (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Ilex Rotunda (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Ilex Taubertiana (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Ilex Wightiana (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Ipomoea Alba (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Ipomoea Aquatica (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Ipomoea Arachnosperma (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Ipomoea Argyrophylla (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Ipomoea Asarifolia (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Ipomoea Batatas (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Ipomoea Biloba (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Ipomoea Cairica (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Ipomoea Campanulata (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Ipomoea Carnea (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Ipomoea Cheirophylla (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Ipomoea Coccinea (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Ipomoea Coptica (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Ipomoea Cristulata (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Ipomoea Cymosa (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Ipomoea Dasysperma (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Ipomoea Dichroa (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Ipomoea Digitata (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Ipomoea Dumosa (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Ipomoea Eriocarpa (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Ipomoea Fistulosa (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Ipomoea Grandiflora (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Ipomoea Hederacea (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Ipomoea Hederifolia (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Ipomoea Hispida (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Ipomoea Illustris (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Ipomoea Indica (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Ipomoea Involucrata (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Ipomoea Marginata (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Ipomoea Mauritiana (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Ipomoea Maxima (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Ipomoea Muelleri (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Ipomoea Muricata (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Ipomoea Nil (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Ipomoea Obscura (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Ipomoea Paniculata (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Ipomoea Pes-Caprae (Plant) Rel Props:Source_db:npass_chem_all
71. Outgoing r'ship FOUND_IN to/from Ipomoea Pescaprae (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Ipomoea Petaloidea (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Ipomoea Purga (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Ipomoea Purpurea (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Ipomoea Quamoclit (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Ipomoea Reniformis (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Ipomoea Reptans (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Ipomoea Rubriflora (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Ipomoea Sepiaria (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Ipomoea Sindica (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Ipomoea Staphylina (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Ipomoea Tricolor (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Ipomoea Tridentata (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Ipomoea Turbinata (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Ipomoea Turpethum (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Ipomoea Uniflora (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Ipomoea Violacea (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Ipomoea Vitifolia (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Kallstroemia Pubescens (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Metzgeria Pubescens (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Micromelum Pubescens (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Morinda Pubescens (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Mussaenda Pubescens (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Nymphaea Pubescens (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Otholobium Pubescens (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Peltogyne Pubescens (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Physalis Pubescens (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Pimpinella Acuminata (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Pimpinella Anisum (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Pimpinella Aurea (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Pimpinella Bracteata (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Pimpinella Diversifolia (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Pimpinella Hastata (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Pimpinella Heyneana (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Pimpinella Magna (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Pimpinella Peregrina (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Pimpinella Pulneyensis (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Pimpinella Saxifraga (Plant) Rel Props:Reference:
109. Outgoing r'ship FOUND_IN to/from Pimpinella Sikkimensis (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Pimpinella Thelungiana (Plant) Rel Props:Reference:
111. Outgoing r'ship FOUND_IN to/from Pimpinella Tirupatiensis (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Pimpinella Tongloensis (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Pimpinella Urceolata (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Pogostemon Pubescens (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Quercus Ilex (Plant) Rel Props:Reference:
116. Outgoing r'ship FOUND_IN to/from Siegesbeckia Orientalis (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Sigesbeckia Pubescens (Plant) Rel Props:Reference:
118. Outgoing r'ship FOUND_IN to/from Solanum Pubescens (Plant) Rel Props:Reference:
119. Outgoing r'ship FOUND_IN to/from Swertia Pubescens (Plant) Rel Props:Reference:
120. Outgoing r'ship FOUND_IN to/from Syringa Pubescens (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Vasconcellea Pubescens (Plant) Rel Props:Reference:

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3,4-O-Trans-Caffeoylquinic Acid Methyl Ester

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Phytochemical Properties

Associated Connections 121

Plant Connections 121