CID 441737

PubChem CID: 441737

Connections displayed (default: 10).

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Compound Synonyms	Hypaconitine, 6900-87-4, [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate, C08688, CHEBI:5831, SCHEMBL2848738, DTXSID50988763, FH24521, 1ST40114, AC-35145, NS00094337, Q27106904, (3S,6S,6aS,7R,7aR,8R,9R,10S,11S,11aR,12R,13R,14R)-11a-acetoxy-9,11-dihydroxy-6,10,13-trimethoxy-3-(methoxymethyl)-1-methyltetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocin-8-yl benzoate, 1279219-91-8, 8-Acetoxy-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate
Topological Polar Surface Area	133.0
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	44.0
Isotope Atom Count	0.0
Molecular Complexity	1160.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Prediction Hob	0.0
Xlogp	0.9
Molecular Formula	C33H45NO10
Prediction Swissadme	0.0
Inchi Key	FIDOCHXHMJHKRW-VHQVDBNASA-N
Fcsp3	0.7575757575757576
Logs	-4.254
Rotatable Bond Count	10.0
Logd	2.064
Compound Name	CID 441737
Prediction Hob Swissadme	0.0
Exact Mass	615.304
Formal Charge	0.0
Monoisotopic Mass	615.304
Hydrogen Bond Acceptor Count	11.0
Molecular Weight	615.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	14.0
Total Bond Stereocenter Count	0.0
Esol	-3.652773090909091
Inchi	InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
Smiles	CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC
Nring	5.0
Defined Bond Stereocenter Count	0.0

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:
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:
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:
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:
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:
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:
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:
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 Hypecoum Japonicum (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Hypericum Japonicum (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicum (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Lycopodium Japonicum (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Lygodium Japonicum (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Nuphar Japonicum (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Onychium Japonicum (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Peucedanum Japonicum (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Phellodendron Japonicum (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Phtheirospermum Japonicum (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Pronephrium Triphyllum (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Ptilidium Ciliare (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Rhododendron Japonicum (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Styphnolobium Japonicum (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Tripterospermum Japonicum (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Zanthoxylum Triphyllum (Plant) Rel Props:Reference:

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CID 441737

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Phytochemical Properties

Associated Connections 105

Plant Connections 105