Aconitine

PubChem CID: 245005

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Compound Synonyms	aconitine, 302-27-2, CHEBI:2430, Acetylbenzoylaconine, Aconitinum, Aconitin, NSC56464, Acetylbenzoyl aconine, 16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate, 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate, MFCD00082375, [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate, Acetylbenzoyl-aconine, DTXSID4046319, DTXCID401476012, SCHEMBL73323, GTPL2617, CHEMBL1979562, XFSBVAOIAHNAPC-XTHSEXKGSA-N, AKOS032428256, NCI60_004380, NS00004122, C06091, Q342108, (1alpha,3alpha,6alpha,14.ALPHA,15alpha,16beta)-20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITANE-3,8,13,14,15-PENTOL 8-ACETATE 14-BENZOATE, (1Alpha,3Alpha,6Alpha,14Alpha,15Alpha,16Beta)-20-Ethyl-1,6,16-Trimethoxy-4-(Methoxymethyl)Aconitane-3,8,13,14,15-Pentol 8-Acetate 14-Benzoate, (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate, 206-121-7
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	153.0
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1
Np Classifier Class	Terpenoid alkaloids
Deep Smiles	COC[C@]CNCC))C[C@][C@@H]6[C@@H]OC))[C@@H]5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H][C@@H]7O))OC)))O)))))OC=O)C)))))))[C@H]C[C@H]8O)))OC
Heavy Atom Count	46.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1
Classyfire Subclass	Diterpenoids
Isotope Atom Count	0.0
Molecular Complexity	1210.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	14.0
Iupac Name	[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	0.3
Gsk 4 400 Rule	False
Molecular Formula	C34H47NO11
Scaffold Graph Node Bond Level	O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1
Prediction Swissadme	0.0
Inchi Key	XFSBVAOIAHNAPC-XTHSEXKGSA-N
Silicos It Class	Soluble
Fcsp3	0.7647058823529411
Logs	-3.762
Rotatable Bond Count	11.0
Logd	1.434
Synonyms	aconitine
Esol Class	Soluble
Functional Groups	CC(=O)OC, CN(C)C, CO, COC, cC(=O)OC
Compound Name	Aconitine
Prediction Hob Swissadme	0.0
Exact Mass	645.315
Formal Charge	0.0
Monoisotopic Mass	645.315
Hydrogen Bond Acceptor Count	12.0
Molecular Weight	645.7
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	15.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-3.3905469391304375
Inchi	InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
Smiles	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC
Nring	7.0
Np Classifier Biosynthetic Pathway	Alkaloids, Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Pseudoalkaloids

1. Outgoing r'ship FOUND_IN to/from Aconitum Anthora (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Aconitum Balfourii (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Aconitum Bisma (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Aconitum Brachypodum (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Aconitum Brevicalcaratum (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Aconitum Bullatifolium (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Aconitum Bulleyanum (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Aconitum Burnatii (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Aconitum Campylorrhynchum (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
11. Outgoing r'ship FOUND_IN to/from Aconitum Chasmanthum (Plant) Rel Props:Reference:ISBN:9788172361266
12. Outgoing r'ship FOUND_IN to/from Aconitum Chrysotrichum (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
14. Outgoing r'ship FOUND_IN to/from Aconitum Contortum (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Aconitum Coreanum (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Aconitum Elwesii (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Aconitum Episcopale (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Aconitum Excelsum (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Aconitum Falconeri (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Aconitum Fauriei (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Aconitum Ferox (Plant) Rel Props:Reference:ISBN:9780387706375
22. Outgoing r'ship FOUND_IN to/from Aconitum Finetianum (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Aconitum Fischeri (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Aconitum Forrestii (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Aconitum Geniculatum (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Aconitum Gigas (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Aconitum Gymnandrum (Plant) Rel Props:Reference:ISBN:9788185042145
28. Outgoing r'ship FOUND_IN to/from Aconitum Habaense (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Aconitum Hemsleyanum (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Aconitum Heterophylloides (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Aconitum Heterophyllum (Plant) Rel Props:Reference:ISBN:9788171360536
32. Outgoing r'ship FOUND_IN to/from Aconitum Hookeri (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
34. Outgoing r'ship FOUND_IN to/from Aconitum Kamtschaticum (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Aconitum Karakolicum (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Aconitum Kirinense (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Aconitum Kongboense (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Aconitum Koreanum (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
40. Outgoing r'ship FOUND_IN to/from Aconitum Laeve (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Aconitum Legendrei (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Aconitum Lethale (Plant) Rel Props:Reference:ISBN:9788172361266
43. Outgoing r'ship FOUND_IN to/from Aconitum Leucostomum (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Aconitum Likiangense (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Aconitum Liljestrandii (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Aconitum Lucidusculum (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Aconitum Lycoctonum (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Aconitum Nagarum (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Aconitum Napellus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
50. Outgoing r'ship FOUND_IN to/from Aconitum Naviculare (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Aconitum Nemorum (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Aconitum Nevadense (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Aconitum Novuluridum (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Aconitum Orientale (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Aconitum Palmatum (Plant) Rel Props:Reference:ISBN:9788185042053
56. Outgoing r'ship FOUND_IN to/from Aconitum Pendulum (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Aconitum Polyschistum (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Aconitum Pseudohuiliense (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Aconitum Richardsonianum (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Aconitum Rotundifolium (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Aconitum Sachalinense (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Aconitum Sajanense (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Aconitum Seravschanicum (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Aconitum Soongaricum (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Aconitum Subcuneatum (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Aconitum Sungpanense (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Aconitum Talassicum (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Aconitum Tanguticum (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Aconitum Tasiromontanum (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Aconitum Tianschanicum (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
72. Outgoing r'ship FOUND_IN to/from Aconitum Umbrosum (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Aconitum Variegatum (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Aconitum Vilmorini (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Aconitum Vilmorinianum (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Aconitum Violaceum (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Aconitum Volubile (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Aconitum Zuccarini (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Arisaema Triphyllum (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Cercidiphyllum Japonicum (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Chrysosplenium Japonicum (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Cinnamomum Japonicum (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Clerodendrum Japonicum (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Conocephalum Japonicum (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Crinum Asiaticum (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Eupatorium Japonicum (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Farfugium Japonicum (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Geum Japonicum (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Helleborus Viridis (Plant) Rel Props:Reference:ISBN:9788172361266
91. Outgoing r'ship FOUND_IN to/from Hypecoum Japonicum (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Hypericum Japonicum (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicum (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Lycopodium Japonicum (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Lygodium Japonicum (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Nuphar Japonicum (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Onychium Japonicum (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Peucedanum Japonicum (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Phellodendron Japonicum (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Phtheirospermum Japonicum (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Pronephrium Triphyllum (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Ptilidium Ciliare (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Rhododendron Japonicum (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Styphnolobium Japonicum (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Tripterospermum Japonicum (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Zanthoxylum Triphyllum (Plant) Rel Props:Reference:

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Aconitine

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Phytochemical Properties

Associated Connections 106

Plant Connections 106