Yunaconitine

PubChem CID: 6918110

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Compound Synonyms	Yunaconitine, Isoaconitine, Vilmorrianine B, Guayewuanine B, CHEBI:132640, 3-alpha,13-Dihydroxyforesaconitine, 70578-24-4, (1alpha,3alpha,6alpha,14alpha,16beta)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate, [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate, 8-(acetyloxy)-20-ethyl-3alpha,13-dihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl 4-methoxybenzoate, Isoaconitine (6CI), Vilmorrianine B (7CI), SCHEMBL7132822, CHEMBL2227789, Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-, NS00094345, YAc
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	142.0
Hydrogen Bond Donor Count	2.0
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))OC)))))))))[C@H]C7)OC)))O)))))OC=O)C)))))))[C@H]C[C@H]8O)))OC
Heavy Atom Count	47.0
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	1230.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Prediction Hob	1.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	1.2
Gsk 4 400 Rule	False
Molecular Formula	C35H49NO11
Scaffold Graph Node Bond Level	O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1
Prediction Swissadme	0.0
Inchi Key	LLEMSCWAKNQHHA-SQJQOUDQSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.7714285714285715
Logs	-3.836
Rotatable Bond Count	12.0
Logd	2.969
Synonyms	yunaconitine
Esol Class	Moderately soluble
Functional Groups	CC(=O)OC, CN(C)C, CO, COC, cC(=O)OC, cOC
Compound Name	Yunaconitine
Prediction Hob Swissadme	0.0
Exact Mass	659.331
Formal Charge	0.0
Monoisotopic Mass	659.331
Hydrogen Bond Acceptor Count	12.0
Molecular Weight	659.8
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	14.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-4.001660685106385
Inchi	InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1
Smiles	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC
Nring	0.0
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 Acalypha Paniculata (Plant) Rel Props:Reference:
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9. Outgoing r'ship FOUND_IN to/from Aconitum Bulleyanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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18. Outgoing r'ship FOUND_IN to/from Aconitum Elwesii (Plant) Rel Props:Reference:
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32. Outgoing r'ship FOUND_IN to/from Aconitum Heterophylloides (Plant) Rel Props:Reference:ISBN:9788172362089
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42. Outgoing r'ship FOUND_IN to/from Aconitum Laeve (Plant) Rel Props:Reference:
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44. Outgoing r'ship FOUND_IN to/from Aconitum Lethale (Plant) Rel Props:Reference:ISBN:9788185042145
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47. Outgoing r'ship FOUND_IN to/from Aconitum Liljestrandii (Plant) Rel Props:Reference:
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49. Outgoing r'ship FOUND_IN to/from Aconitum Lycoctonum (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Aconitum Nagarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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60. Outgoing r'ship FOUND_IN to/from Aconitum Pseudohuiliense (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Aconitum Richardsonianum (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Aconitum Rotundifolium (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Aconitum Sachalinense (Plant) Rel Props:Reference:
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72. Outgoing r'ship FOUND_IN to/from Aconitum Tianschanicum (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
74. Outgoing r'ship FOUND_IN to/from Aconitum Umbrosum (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Aconitum Variegatum (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Aconitum Vilmorini (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Aconitum Vilmorinianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
78. Outgoing r'ship FOUND_IN to/from Aconitum Violaceum (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Aconitum Volubile (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Aconitum Zuccarini (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Acypha Paniculata (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Afraegle Paniculata (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Andrographis Paniculata (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Ardisia Paniculata (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Arisaema Triphyllum (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Cassine Paniculata (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Cercidiphyllum Japonicum (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Chrysosplenium Japonicum (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Cinnamomum Japonicum (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Clerodendrum Japonicum (Plant) Rel Props:Reference:
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131. Outgoing r'ship FOUND_IN to/from Oxyspora Paniculata (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Peucedanum Dhana (Plant) Rel Props:Reference:
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140. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:
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144. Outgoing r'ship FOUND_IN to/from Peucedanum Praeruptorum (Plant) Rel Props:Reference:
145. Outgoing r'ship FOUND_IN to/from Peucedanum Rubricaule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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148. Outgoing r'ship FOUND_IN to/from Peucedanum Terebinthaceum (Plant) Rel Props:Reference:
149. Outgoing r'ship FOUND_IN to/from Phellodendron Japonicum (Plant) Rel Props:Reference:
150. Outgoing r'ship FOUND_IN to/from Phtheirospermum Japonicum (Plant) Rel Props:Reference:
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155. Outgoing r'ship FOUND_IN to/from Sasa Paniculata (Plant) Rel Props:Reference:
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158. Outgoing r'ship FOUND_IN to/from Styphnolobium Japonicum (Plant) Rel Props:Reference:
159. Outgoing r'ship FOUND_IN to/from Swertia Paniculata (Plant) Rel Props:Reference:
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162. Outgoing r'ship FOUND_IN to/from Tripterospermum Japonicum (Plant) Rel Props:Reference:
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164. Outgoing r'ship FOUND_IN to/from Wendlandia Paniculata (Plant) Rel Props:Reference:
165. Outgoing r'ship FOUND_IN to/from Zanthoxylum Triphyllum (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 165

Plant Connections 165