Thalrugosidine

PubChem CID: 5321920

Connections displayed (default: 10).

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Compound Synonyms	THALRUGOSIDINE, (3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-15-ol, 33954-34-6, (3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo(28.2.2.114,18.124,28.03,8.07,12.022,36)hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-15-ol, CHEMBL507858, AKOS040762426, CS-0149523
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	82.1
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCCC4CCCC(CC(C1)C2)C43
Np Classifier Class	Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
Deep Smiles	COcccCCN[C@@H]c6cc%10O))OccCCN[C@H]c6ccc%10OC)))OC)))))CccccOcccC%20)ccc6OC)))))))))cc6))))))))C))))))))))C
Heavy Atom Count	47.0
Scaffold Graph Node Level	C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCCC3CCNC(C2)C31
Isotope Atom Count	0.0
Molecular Complexity	1010.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	2.0
Iupac Name	(3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-15-ol
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lignans, neolignans and related compounds
Xlogp	6.0
Gsk 4 400 Rule	False
Molecular Formula	C38H42N2O7
Scaffold Graph Node Bond Level	c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1cccc3c1C(C2)NCC3
Prediction Swissadme	0.0
Inchi Key	NVIHKJYGMWNYEP-VMPREFPWSA-N
Silicos It Class	Insoluble
Fcsp3	0.3684210526315789
Logs	-5.005
Rotatable Bond Count	4.0
Logd	3.874
Synonyms	thalrugosidine
Esol Class	Poorly soluble
Functional Groups	CN(C)C, cO, cOC, cOc
Compound Name	Thalrugosidine
Prediction Hob Swissadme	0.0
Exact Mass	638.299
Formal Charge	0.0
Monoisotopic Mass	638.299
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	638.7
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	2.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-7.889490540425534
Inchi	InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1
Smiles	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O)OC
Nring	8.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Tyrosine alkaloids

1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Actinidia Chinensis (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Aesculus Chinensis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Albizia Chinensis (Plant) Rel Props:Reference:
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6. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Alpinia Chinensis (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Anthocephalus Chinensis (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Aralia Chinensis (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Arum Alpinum (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Arundina Chinensis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Astilbe Chinensis (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Atractylodes Chinensis (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Aucuba Chinensis (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Belamcanda Chinensis (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Berberis Coriaria (Plant) Rel Props:Reference:
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19. Outgoing r'ship FOUND_IN to/from Boerhavia Chinensis (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Buddleja Madagascariensis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Cabucala Madagascariensis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Caesalpinia Coriaria (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Chenopodium Foliolosum (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Cinnamosma Madagascariensis (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Clematis Chinensis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
28. Outgoing r'ship FOUND_IN to/from Coptis Chinensis (Plant) Rel Props:Reference:
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30. Outgoing r'ship FOUND_IN to/from Coriaria Myrtifolia (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Coriaria Nepalensis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Coriaria Sinica (Plant) Rel Props:Reference:
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35. Outgoing r'ship FOUND_IN to/from Cryptostegia Grandiflora (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Cuscuta Chinensis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Desmodium Pulchellum (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Desmos Chinensis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Dianthus Chinensis (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Dicksonia Scabra (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Dicliptera Chinensis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Diphasiastrum Alpinum (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Eranthemum Pulchellum (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Eremurus Chinensis (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Gentiana Scabra (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Guizotia Scabra (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Harungana Madagascariensis (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Hydrangea Chinensis (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Hypericum Revolutum (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Impatiens Chinensis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Iris Lactea (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Ischaemum Rugosum (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Ixeris Chinensis (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Ixora Chinensis (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Leontopodium Alpinum (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Listea Chinensis (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Lobelia Chinensis (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Matsumurella Chinensis (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Mosla Scabra (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Odontosoria Chinensis (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Osbeckia Chinensis (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Paederia Chinensis (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Patrinia Scabra (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Persicaria Chinensis (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Phyllodium Pulchellum (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Polygala Chinensis (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Polytrichastrum Alpinum (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Potentilla Chinensis (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Pothos Chinensis (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Pterocaulon Rugosum (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Ravenala Madagascariensis (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Rhus Chinensis (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Rhus Coriaria (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Ribes Alpinum (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Richardia Scabra (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Rosa Chinensis (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Salacia Chinensis (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Salacia Madagascariensis (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Samadera Madagascariensis (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Saururus Chinensis (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Scolopia Chinensis (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Senecio Madagascariensis (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Siphonostegia Chinensis (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Sphenomeris Chinensis (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Stauntonia Chinensis (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Swartzia Madagascariensis (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Symplocos Chinensis (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Tamarix Aphylla (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
104. Outgoing r'ship FOUND_IN to/from Tamarix Dioica (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Tamarix Ericoides (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Tamarix Gallica (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Tamarix Hispida (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Tamarix Indica (Plant) Rel Props:Reference:
109. Outgoing r'ship FOUND_IN to/from Tamarix Nilotica (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Tamarix Ramosissima (Plant) Rel Props:Reference:
111. Outgoing r'ship FOUND_IN to/from Tamarix Troupii (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Taxillus Chinensis (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Taxus Chinensis (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Thalictrum Acutifolium (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Thalictrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
116. Outgoing r'ship FOUND_IN to/from Thalictrum Atriplex (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Thalictrum Baicalense (Plant) Rel Props:Reference:
118. Outgoing r'ship FOUND_IN to/from Thalictrum Cultratum (Plant) Rel Props:Reference:
119. Outgoing r'ship FOUND_IN to/from Thalictrum Dasycarpum (Plant) Rel Props:Reference:
120. Outgoing r'ship FOUND_IN to/from Thalictrum Delavayi (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Thalictrum Elegans (Plant) Rel Props:Reference:
122. Outgoing r'ship FOUND_IN to/from Thalictrum Faberi (Plant) Rel Props:Reference:
123. Outgoing r'ship FOUND_IN to/from Thalictrum Fauriei (Plant) Rel Props:Reference:
124. Outgoing r'ship FOUND_IN to/from Thalictrum Fendleri (Plant) Rel Props:Reference:
125. Outgoing r'ship FOUND_IN to/from Thalictrum Filamentosum (Plant) Rel Props:Reference:
126. Outgoing r'ship FOUND_IN to/from Thalictrum Flavum (Plant) Rel Props:Reference:
127. Outgoing r'ship FOUND_IN to/from Thalictrum Foetidum (Plant) Rel Props:Reference:
128. Outgoing r'ship FOUND_IN to/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
129. Outgoing r'ship FOUND_IN to/from Thalictrum Fortunei (Plant) Rel Props:Reference:
130. Outgoing r'ship FOUND_IN to/from Thalictrum Glandulosissimum (Plant) Rel Props:Reference:
131. Outgoing r'ship FOUND_IN to/from Thalictrum Glaucum (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Thalictrum Hernandezii (Plant) Rel Props:Reference:
133. Outgoing r'ship FOUND_IN to/from Thalictrum Ichangense (Plant) Rel Props:Reference:
134. Outgoing r'ship FOUND_IN to/from Thalictrum Incidum (Plant) Rel Props:Reference:
135. Outgoing r'ship FOUND_IN to/from Thalictrum Javanicum (Plant) Rel Props:Reference:
136. Outgoing r'ship FOUND_IN to/from Thalictrum Longistylum (Plant) Rel Props:Reference:
137. Outgoing r'ship FOUND_IN to/from Thalictrum Lucidum (Plant) Rel Props:Reference:
138. Outgoing r'ship FOUND_IN to/from Thalictrum Microgynum (Plant) Rel Props:Reference:
139. Outgoing r'ship FOUND_IN to/from Thalictrum Minus (Plant) Rel Props:Reference:
140. Outgoing r'ship FOUND_IN to/from Thalictrum Omeiense (Plant) Rel Props:Reference:
141. Outgoing r'ship FOUND_IN to/from Thalictrum Pedunculatum (Plant) Rel Props:Reference:
142. Outgoing r'ship FOUND_IN to/from Thalictrum Petaloideum (Plant) Rel Props:Reference:
143. Outgoing r'ship FOUND_IN to/from Thalictrum Podocarpum (Plant) Rel Props:Reference:
144. Outgoing r'ship FOUND_IN to/from Thalictrum Polygamum (Plant) Rel Props:Reference:
145. Outgoing r'ship FOUND_IN to/from Thalictrum Reniforme (Plant) Rel Props:Reference:
146. Outgoing r'ship FOUND_IN to/from Thalictrum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
147. Outgoing r'ship FOUND_IN to/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
148. Outgoing r'ship FOUND_IN to/from Thalictrum Simplex (Plant) Rel Props:Reference:
149. Outgoing r'ship FOUND_IN to/from Thalictrum Squarrosum (Plant) Rel Props:Reference:
150. Outgoing r'ship FOUND_IN to/from Thalictrum Strictum (Plant) Rel Props:Reference:
151. Outgoing r'ship FOUND_IN to/from Thermopsis Chinensis (Plant) Rel Props:Reference:
152. Outgoing r'ship FOUND_IN to/from Trinia Scabra (Plant) Rel Props:Reference:
153. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Reference:
154. Outgoing r'ship FOUND_IN to/from Tsuga Chinensis (Plant) Rel Props:Reference:
155. Outgoing r'ship FOUND_IN to/from Tupistra Chinensis (Plant) Rel Props:Reference:
156. Outgoing r'ship FOUND_IN to/from Vitex Altissima (Plant) Rel Props:Reference:
157. Outgoing r'ship FOUND_IN to/from Vitex Glabrata (Plant) Rel Props:Reference:
158. Outgoing r'ship FOUND_IN to/from Vitex Leucoxylon (Plant) Rel Props:Reference:
159. Outgoing r'ship FOUND_IN to/from Vitex Limonifolia (Plant) Rel Props:Reference:
160. Outgoing r'ship FOUND_IN to/from Vitex Lucens (Plant) Rel Props:Reference:
161. Outgoing r'ship FOUND_IN to/from Vitex Madiensis (Plant) Rel Props:Reference:
162. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Reference:
163. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Reference:
164. Outgoing r'ship FOUND_IN to/from Vitex Paniculata (Plant) Rel Props:Reference:
165. Outgoing r'ship FOUND_IN to/from Vitex Peduncularis (Plant) Rel Props:Reference:
166. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Reference:
167. Outgoing r'ship FOUND_IN to/from Vitex Quinata (Plant) Rel Props:Reference:
168. Outgoing r'ship FOUND_IN to/from Vitex Rotundifolia (Plant) Rel Props:Reference:
169. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Reference:
170. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:
171. Outgoing r'ship FOUND_IN to/from Zehneria Scabra (Plant) Rel Props:Reference:

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Thalrugosidine

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Phytochemical Properties

Associated Connections 171

Plant Connections 171