(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol

PubChem CID: 97960151

Connections displayed (default: 10).

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Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	89.9
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2
Np Classifier Class	Terpenoid alkaloids
Deep Smiles	COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@][C@H]5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))O))))))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	829.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	0.0
Gsk 4 400 Rule	False
Molecular Formula	C26H43NO7
Scaffold Graph Node Bond Level	C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2
Prediction Swissadme	0.0
Inchi Key	FYNCELMSVIDJLX-FQCWPTJPSA-N
Silicos It Class	Soluble
Fcsp3	1.0
Logs	-3.94
Rotatable Bond Count	7.0
Logd	1.533
Synonyms	delphatine
Esol Class	Soluble
Functional Groups	CN(C)C, CO, COC
Compound Name	(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
Prediction Hob Swissadme	0.0
Exact Mass	481.304
Formal Charge	0.0
Monoisotopic Mass	481.304
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	481.6
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-2.3389060000000015
Inchi	InChI=1S/C26H43NO7/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(28,18(15)19(14)33-5)26(29,22(25)27)21(34-6)20(23)25/h14-22,28-29H,7-13H2,1-6H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1
Smiles	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC
Nring	5.0
Np Classifier Biosynthetic Pathway	Alkaloids, Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Pseudoalkaloids

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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
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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:https://www.ncbi.nlm.nih.gov/pubmed/18608773
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:
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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:
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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:
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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:
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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 Consolida Ajacis (Plant) Rel Props:Reference:ISBN:9788185042145
87. Outgoing r'ship FOUND_IN to/from Crinum Asiaticum (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Eupatorium Japonicum (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Farfugium Japonicum (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Geum Japonicum (Plant) Rel Props:Reference:
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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(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol

Graph

Phytochemical Properties

Associated Connections 106

Plant Connections 106