Neochlorogenic acid methyl ester

PubChem CID: 46230348

Connections displayed (default: 10).

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Compound Synonyms	Neochlorogenic acid methyl ester, 123410-65-1, CHEMBL596924, HY-N4168A, AKOS040762981, FS-8292, CS-0311073, methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Topological Polar Surface Area	154.0
Hydrogen Bond Donor Count	5.0
Heavy Atom Count	26.0
Isotope Atom Count	0.0
Molecular Complexity	548.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Uniprot Id	n.a.
Iupac Name	methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Prediction Hob	0.0
Xlogp	-0.1
Molecular Formula	C17H20O9
Prediction Swissadme	0.0
Inchi Key	MZNIJRAPCCELQX-NYCIAPANSA-N
Fcsp3	0.4117647058823529
Logs	-1.308
Rotatable Bond Count	6.0
Logd	-0.066
Compound Name	Neochlorogenic acid methyl ester
Prediction Hob Swissadme	0.0
Exact Mass	368.111
Formal Charge	0.0
Monoisotopic Mass	368.111
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	368.3
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	1.0
Esol	-1.8354648307692316
Inchi	InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15+,17-/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)O)O)O
Nring	2.0
Defined Bond Stereocenter Count	1.0

1. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
2. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
3. Outgoing r'ship FOUND_IN to/from Artemisia Abrotanum (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Artemisia Absinthium (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Artemisia Afra (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Artemisia Anomala (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Artemisia Apiacea (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Artemisia Arborescens (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Artemisia Arbuscula (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Artemisia Argentea (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Artemisia Argyi (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Artemisia Assoana (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Artemisia Aucheri (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Artemisia Austriaca (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Artemisia Biennis (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Artemisia Bigelovii (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Artemisia Brevifolia (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Artemisia Caerulescens (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Artemisia Campestris (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Artemisia Canariensis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Artemisia Capillari (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Artemisia Capillaries (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:npass_chem_all
25. Outgoing r'ship FOUND_IN to/from Artemisia Carvifolia (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Artemisia Caucasica (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Artemisia Cina (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Artemisia Coerulescens (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Reference:
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60. Outgoing r'ship FOUND_IN to/from Artemisia Monosperma (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Artemisia Montana (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Artemisia Moorcroftiana (Plant) Rel Props:Reference:
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64. Outgoing r'ship FOUND_IN to/from Artemisia Niirica (Plant) Rel Props:Reference:
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67. Outgoing r'ship FOUND_IN to/from Artemisia Pallens (Plant) Rel Props:Reference:
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70. Outgoing r'ship FOUND_IN to/from Artemisia Pedemontana (Plant) Rel Props:Reference:
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74. Outgoing r'ship FOUND_IN to/from Artemisia Rehan (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Artemisia Roxbugiana (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Artemisia Roxburghiana (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Artemisia Rubripes (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Artemisia Rupestris (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Artemisia Rutifolia (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Artemisia Salsoloides (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Artemisia Schimperi (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Artemisia Schmidtiana (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Artemisia Schrenkiana (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Artemisia Scoparia (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Artemisia Sieversiana (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Artemisia Siversiana (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Artemisia Stracheyi (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Artemisia Sylvatica (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Artemisia Taurica (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Artemisia Tournefortiana (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Artemisia Tridentata (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Artemisia Umbelliformis (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Artemisia Urghiana (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Artemisia Vachanica (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Artemisia Vestita (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Artemisia Vulgaris (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Artemisia Wallichiana (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Bischofia Trifoliata (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Cadaba Trifoliata (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Citrus Trifoliata (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Derris Trifoliata (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Menyanthes Trifoliata (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Ptelea Trifoliata (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Tetraria Capillaris (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Vitex Quinata (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Walsura Trifoliata (Plant) Rel Props:Reference:

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Neochlorogenic acid methyl ester

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Phytochemical Properties

Associated Connections 106

Plant Connections 106