[(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

PubChem CID: 102004487

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Compound Synonyms	Benzoylaconine, 466-24-0, AKOS037514521
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	147.0
Hydrogen Bond Donor Count	4.0
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@H][C@][C@@H]6COC))C5[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H][C@@H]7O))OC)))O)))))O)))))[C@H]C[C@H]8O)))OC
Heavy Atom Count	43.0
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	1100.0
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,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-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	C32H45NO10
Scaffold Graph Node Bond Level	O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1
Prediction Swissadme	0.0
Inchi Key	DHJXZSFKLJCHLH-ZDVTZFLXSA-N
Silicos It Class	Soluble
Fcsp3	0.78125
Rotatable Bond Count	9.0
Synonyms	benzaconine, benzoylaconine
Esol Class	Soluble
Functional Groups	CN(C)C, CO, COC, cC(=O)OC
Compound Name	[(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-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 Swissadme	0.0
Exact Mass	603.304
Formal Charge	0.0
Monoisotopic Mass	603.304
Hydrogen Bond Acceptor Count	11.0
Molecular Weight	603.7
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	-2.9032516139534907
Inchi	InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21?,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-/m1/s1
Smiles	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
Np Classifier Biosynthetic Pathway	Alkaloids, Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Pseudoalkaloids

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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:9780387706375
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49. Outgoing r'ship FOUND_IN to/from Aconitum Napellus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
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72. Outgoing r'ship FOUND_IN to/from Aconitum Umbrosum (Plant) Rel Props:Reference:
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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:
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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:
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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:
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105. Outgoing r'ship FOUND_IN to/from Zanthoxylum Triphyllum (Plant) Rel Props:Reference:

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[(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Graph

Phytochemical Properties

Associated Connections 105

Plant Connections 105