Bruceolline B

PubChem CID: 190940

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Compound Synonyms	Bruceolline B, Bruceacanthinoside, 159194-91-9, 5-O-Glucopyranosyl-1-6-glucopyranosylcanthin-6-one, 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one, 6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, 3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-1,6-diazatetracyclo(7.6.1.05,16.010,15)hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one, DTXSID40936071, 6-Oxo-6H-indolo[3,2,1-de][1,5]naphthyridin-5-yl 6-O-hexopyranosylhexopyranoside, 6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	213.0
Hydrogen Bond Donor Count	7.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1C(CC2CCCC(CCC3CCCCC3)C2)CC2CCCC3C4CCCCC4C1C23
Np Classifier Class	Carboline alkaloids
Deep Smiles	OC[C@H]O[C@@H]OC[C@H]O[C@@H]Occcncccc6nc%10=O))cccccc96))))))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count	40.0
Classyfire Class	Indolonaphthyridine alkaloids
Scaffold Graph Node Level	OC1C(OC2CCCC(COC3CCCCO3)O2)CC2NCCC3C4CCCCC4N1C23
Isotope Atom Count	0.0
Molecular Complexity	970.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	10.0
Iupac Name	3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Alkaloids and derivatives
Xlogp	-1.7
Gsk 4 400 Rule	False
Molecular Formula	C26H28N2O12
Scaffold Graph Node Bond Level	O=c1c(OC2CCCC(COC3CCCCO3)O2)cc2nccc3c4ccccc4n1c23
Prediction Swissadme	0.0
Inchi Key	VNELTEBGMWTQED-NXEOTYAVSA-N
Silicos It Class	Soluble
Fcsp3	0.4615384615384615
Logs	-3.218
Rotatable Bond Count	6.0
Logd	-0.378
Synonyms	bruceacanthinoside
Esol Class	Soluble
Functional Groups	CO, CO[C@@H](C)OC, c=O, cO[C@@H](C)OC, cn(c)c, cnc
Compound Name	Bruceolline B
Prediction Hob Swissadme	0.0
Exact Mass	560.164
Formal Charge	0.0
Monoisotopic Mass	560.164
Hydrogen Bond Acceptor Count	13.0
Molecular Weight	560.5
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	10.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	-2.6670744000000015
Inchi	InChI=1S/C26H28N2O12/c29-8-15-18(30)20(32)22(34)25(39-15)37-9-16-19(31)21(33)23(35)26(40-16)38-14-7-12-17-11(5-6-27-12)10-3-1-2-4-13(10)28(17)24(14)36/h1-7,15-16,18-23,25-26,29-35H,8-9H2/t15-,16-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1
Smiles	C1=CC=C2C(=C1)C3=C4N2C(=O)C(=CC4=NC=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
Nring	6.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Tryptophan alkaloids

1. Outgoing r'ship FOUND_IN to/from Achillea Nana (Plant) Rel Props:Reference:
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56. Outgoing r'ship FOUND_IN to/from Emilia Javanica (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Eugenia Edulis (Plant) Rel Props:Reference:
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59. Outgoing r'ship FOUND_IN to/from Flemingia Nana (Plant) Rel Props:Reference:
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64. Outgoing r'ship FOUND_IN to/from Jatropha Nana (Plant) Rel Props:Reference:
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67. Outgoing r'ship FOUND_IN to/from Lippia Brachypoda (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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72. Outgoing r'ship FOUND_IN to/from Lippia Mexicana (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Lippia Nodiflora (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Lippia Sidoides (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Murdannia Edulis (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Myrica Arborea (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Myrica Cerifera (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Myrica Esculenta (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Myrica Gale (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Myrica Multiflora (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Myrica Nagi (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
83. Outgoing r'ship FOUND_IN to/from Nerium Tomentosum (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Oenanthe Javanica (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Olax Nana (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Onopordum Alexandrinum (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Parkia Javanica (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Parmelia Perforata (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Parmelia Perlata (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Passiflora Edulis (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Phyllostachys Edulis (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Physalis Edulis (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Picrasma Crenata (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Picrasma Javanica (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Pinus Edulis (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Pseudocedrela Kotschyi (Plant) Rel Props:Reference:
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128. Outgoing r'ship FOUND_IN to/from Solanum Acaule (Plant) Rel Props:Reference:
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160. Outgoing r'ship FOUND_IN to/from Solanum Jacquini (Plant) Rel Props:Reference:
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175. Outgoing r'ship FOUND_IN to/from Solanum Olgae (Plant) Rel Props:Reference:
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177. Outgoing r'ship FOUND_IN to/from Solanum Pseudocapsicum (Plant) Rel Props:Reference:
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179. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Reference:
180. Outgoing r'ship FOUND_IN to/from Solanum Pubescens (Plant) Rel Props:Reference:
181. Outgoing r'ship FOUND_IN to/from Solanum Racemigerum (Plant) Rel Props:Reference:
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183. Outgoing r'ship FOUND_IN to/from Solanum Sarrachoides (Plant) Rel Props:Reference:
184. Outgoing r'ship FOUND_IN to/from Solanum Seaforthianum (Plant) Rel Props:Reference:
185. Outgoing r'ship FOUND_IN to/from Solanum Sisymbrifolium (Plant) Rel Props:Reference:
186. Outgoing r'ship FOUND_IN to/from Solanum Sisymbriifolium (Plant) Rel Props:Reference:
187. Outgoing r'ship FOUND_IN to/from Solanum Sodomaeum (Plant) Rel Props:Reference:
188. Outgoing r'ship FOUND_IN to/from Solanum Sodomeum (Plant) Rel Props:Reference:
189. Outgoing r'ship FOUND_IN to/from Solanum Spirale (Plant) Rel Props:Reference:
190. Outgoing r'ship FOUND_IN to/from Solanum Stramoniifolium (Plant) Rel Props:Reference:
191. Outgoing r'ship FOUND_IN to/from Solanum Sublobatum (Plant) Rel Props:Reference:
192. Outgoing r'ship FOUND_IN to/from Solanum Surattense (Plant) Rel Props:Reference:
193. Outgoing r'ship FOUND_IN to/from Solanum Torvum (Plant) Rel Props:Reference:
194. Outgoing r'ship FOUND_IN to/from Solanum Toxicarium (Plant) Rel Props:Reference:
195. Outgoing r'ship FOUND_IN to/from Solanum Toxicarum (Plant) Rel Props:Reference:
196. Outgoing r'ship FOUND_IN to/from Solanum Transcaucasicum (Plant) Rel Props:Reference:
197. Outgoing r'ship FOUND_IN to/from Solanum Trilobatum (Plant) Rel Props:Reference:
198. Outgoing r'ship FOUND_IN to/from Solanum Tripartitum (Plant) Rel Props:Reference:
199. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Reference:
200. Outgoing r'ship FOUND_IN to/from Solanum Verbascifolium (Plant) Rel Props:Reference:
201. Outgoing r'ship FOUND_IN to/from Solanum Viarum (Plant) Rel Props:Reference:
202. Outgoing r'ship FOUND_IN to/from Solanum Villosum (Plant) Rel Props:Reference:
203. Outgoing r'ship FOUND_IN to/from Solanum Violaceum (Plant) Rel Props:Reference:
204. Outgoing r'ship FOUND_IN to/from Solanum Virginianum (Plant) Rel Props:Reference:
205. Outgoing r'ship FOUND_IN to/from Solanum Virginiatum (Plant) Rel Props:Reference:
206. Outgoing r'ship FOUND_IN to/from Solanum Wrightii (Plant) Rel Props:Reference:
207. Outgoing r'ship FOUND_IN to/from Solanum Xanthocarpum (Plant) Rel Props:Reference:
208. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
209. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrium (Plant) Rel Props:Reference:
210. Outgoing r'ship FOUND_IN to/from Trifolium Apertum (Plant) Rel Props:Reference:
211. Outgoing r'ship FOUND_IN to/from Trifolium Diffusum (Plant) Rel Props:Reference:
212. Outgoing r'ship FOUND_IN to/from Trifolium Dubium (Plant) Rel Props:Reference:
213. Outgoing r'ship FOUND_IN to/from Trifolium Fragiferum (Plant) Rel Props:Reference:
214. Outgoing r'ship FOUND_IN to/from Trifolium Fruticosa (Plant) Rel Props:Reference:
215. Outgoing r'ship FOUND_IN to/from Trifolium Hybridum (Plant) Rel Props:Reference:
216. Outgoing r'ship FOUND_IN to/from Trifolium Montanum (Plant) Rel Props:Reference:
217. Outgoing r'ship FOUND_IN to/from Trifolium Pannonicum (Plant) Rel Props:Reference:
218. Outgoing r'ship FOUND_IN to/from Trifolium Pratense (Plant) Rel Props:Reference:
219. Outgoing r'ship FOUND_IN to/from Trifolium Pretense (Plant) Rel Props:Reference:
220. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:
221. Outgoing r'ship FOUND_IN to/from Trifolium Resupinatum (Plant) Rel Props:Reference:
222. Outgoing r'ship FOUND_IN to/from Trifolium Strepens (Plant) Rel Props:Reference:
223. Outgoing r'ship FOUND_IN to/from Trifolium Subterraneum (Plant) Rel Props:Reference:
224. Outgoing r'ship FOUND_IN to/from Wrightia Javanica (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 224

Plant Connections 224