Pseudoaconine

PubChem CID: 78358520

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Compound Synonyms	Deoxyaconine, Pseudoaconine, BRN 0057849, 4-21-00-02888 (Beilstein Handbook Reference), 38146-89-3, Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	121.0
Hydrogen Bond Donor Count	4.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2
Np Classifier Class	Terpenoid alkaloids
Deep Smiles	COCCCNCC))CC[C@@H]6COC))C5[C@@][C@@H]C7C[C@@]C5O))[C@H]C7)OC)))O)))))O)))))CCC8O)))OC
Heavy Atom Count	34.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2
Classyfire Subclass	Diterpenoids
Isotope Atom Count	0.0
Molecular Complexity	846.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	(3R,5R,6S,8R,17S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,8,14-tetrol
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	-1.6
Gsk 4 400 Rule	False
Molecular Formula	C25H41NO8
Scaffold Graph Node Bond Level	C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2
Prediction Swissadme	0.0
Inchi Key	WZGCQIYOKDLWMF-MNDTZMJDSA-N
Silicos It Class	Soluble
Fcsp3	1.0
Logs	-3.109
Rotatable Bond Count	6.0
Logd	0.264
Synonyms	pseudaconine
Esol Class	Very soluble
Functional Groups	CN(C)C, CO, COC
Compound Name	Pseudoaconine
Prediction Hob Swissadme	0.0
Exact Mass	483.283
Formal Charge	0.0
Monoisotopic Mass	483.283
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	483.6
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	14.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-1.4595324000000005
Inchi	InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12?,13?,14?,15-,16+,17?,18?,19+,20?,21?,22?,23-,24+,25?/m0/s1
Smiles	CCN1CC2([C@H]3C(C4C1C3(C(CC2O)OC)C5C[C@@]6([C@H](C[C@]4([C@H]5C6O)O)OC)O)OC)COC
Nring	6.0
Np Classifier Biosynthetic Pathway	Alkaloids, Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
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
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21. Outgoing r'ship FOUND_IN to/from Aconitum Ferox (Plant) Rel Props:Reference:ISBN:9788185042145
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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 Cercidiphyllum Japonicum (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Chrysosplenium Japonicum (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Cinnamomum Japonicum (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Clerodendrum Japonicum (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Conocephalum Japonicum (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Crinum Asiaticum (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Eupatorium Japonicum (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Farfugium Japonicum (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Geum Japonicum (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Hypecoum Japonicum (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Hypericum Japonicum (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicum (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Lycopodium Japonicum (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Lygodium Japonicum (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Nuphar Japonicum (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Onychium Japonicum (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Peucedanum Japonicum (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Phellodendron Japonicum (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Phtheirospermum Japonicum (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Rhododendron Japonicum (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Styphnolobium Japonicum (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Tripterospermum Japonicum (Plant) Rel Props:Reference:

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