Rapanone

PubChem CID: 100659

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Compound Synonyms	Rapanone, 573-40-0, 2,5-Dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione, SH52PPU72X, 2,5-Dihydroxy-3-tridecyl-[1,4]benzoquinone, ROPANONE, CHEBI:8779, UNII-SH52PPU72X, NSC 340285, NSC-340285, 2,5-dihydroxy-3-tridecyl-1,4-benzoquinone, DTXSID80205915, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3-tridecyl-, 2,5-DIHYDROXY-3-TRIDECYL-2,5-CYCLOHEXADIENE-1,4-DIONE, P-BENZOQUINONE, 2,5-DIHYDROXY-3-TRIDECYL-, AC1L2P79, SureCN2311835, CHEMBL462801, MEGxp0_002021, SCHEMBL2311835, ACon1_001259, DTXCID10128406, HY-N8213, BDBM50078848, NSC340285, AKOS027440519, FS-6607, NCGC00169524-01, DA-67117, FR137931, CS-0140311, E88591, AC-542/20644008, AK-693/21169016, Q27108148
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC(C)CC1
Np Classifier Class	Benzoquinones
Deep Smiles	CCCCCCCCCCCCCC=CO)C=O)C=CC6=O))O
Heavy Atom Count	23.0
Classyfire Class	Organooxygen compounds
Scaffold Graph Node Level	OC1CCC(O)CC1
Classyfire Subclass	Carbonyl compounds
Isotope Atom Count	0.0
Molecular Complexity	460.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	P09917, P18054, P16050, Q2M385
Iupac Name	2,5-dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Organic oxygen compounds
Target Id	NPT570, NPT3167
Xlogp	6.5
Gsk 4 400 Rule	False
Molecular Formula	C19H30O4
Scaffold Graph Node Bond Level	O=C1C=CC(=O)C=C1
Prediction Swissadme	0.0
Inchi Key	AMKNOBHCKRZHIO-UHFFFAOYSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.6842105263157895
Logs	-3.578
Rotatable Bond Count	12.0
Logd	3.816
Synonyms	rapanone, rapanone(2,5-dihydroxy-6-tridecyl 1,4-benzoquinone)
Esol Class	Moderately soluble
Functional Groups	CC1=C(O)C(=O)C=C(O)C1=O
Compound Name	Rapanone
Prediction Hob Swissadme	0.0
Exact Mass	322.214
Formal Charge	0.0
Monoisotopic Mass	322.214
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	322.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-5.1359094
Inchi	InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3
Smiles	CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Nring	1.0
Np Classifier Biosynthetic Pathway	Polyketides
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Aromatic polyketides

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79. Outgoing r'ship FOUND_IN to/from Aconitum Zuccarini (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Actinidia Latifolia (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
82. Outgoing r'ship FOUND_IN to/from Ainsliaea Latifolia (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Alangium Lamarckii (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Ampelocissus Latifolia (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Ania Latifolia (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Anogeissus Latifolia (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Ardisia Arborescens (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Ardisia Colorata (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Ardisia Crenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
90. Outgoing r'ship FOUND_IN to/from Ardisia Crispa (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Ardisia Elliptica (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Ardisia Hortorum (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Ardisia Humilis (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Ardisia Japonica (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Ardisia Macrocarpa (Plant) Rel Props:Reference:ISBN:9788185042053
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209. Outgoing r'ship FOUND_IN to/from Nymphoides Indicum (Plant) Rel Props:Reference:
210. Outgoing r'ship FOUND_IN to/from Oroxylum Indicum (Plant) Rel Props:Reference:
211. Outgoing r'ship FOUND_IN to/from Oxalis Latifolia (Plant) Rel Props:Reference:
212. Outgoing r'ship FOUND_IN to/from Palafoxia Texana (Plant) Rel Props:Reference:
213. Outgoing r'ship FOUND_IN to/from Pentanema Indicum (Plant) Rel Props:Reference:
214. Outgoing r'ship FOUND_IN to/from Phillyrea Latifolia (Plant) Rel Props:Reference:
215. Outgoing r'ship FOUND_IN to/from Phyllocephalum Indicum (Plant) Rel Props:Reference:
216. Outgoing r'ship FOUND_IN to/from Picrasma Crenata (Plant) Rel Props:Reference:
217. Outgoing r'ship FOUND_IN to/from Piper Spp (Plant) Rel Props:Reference:
218. Outgoing r'ship FOUND_IN to/from Poeciloneuron Indicum (Plant) Rel Props:Reference:
219. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:
220. Outgoing r'ship FOUND_IN to/from Posoqueria Latifolia (Plant) Rel Props:Reference:
221. Outgoing r'ship FOUND_IN to/from Pterocaulon Sp (Plant) Rel Props:Reference:
222. Outgoing r'ship FOUND_IN to/from Rhamnus Crenata (Plant) Rel Props:Reference:
223. Outgoing r'ship FOUND_IN to/from Rheum Sp (Plant) Rel Props:Reference:
224. Outgoing r'ship FOUND_IN to/from Ribes Alpinum (Plant) Rel Props:Reference:
225. Outgoing r'ship FOUND_IN to/from Ribes Fasciculatum (Plant) Rel Props:Reference:
226. Outgoing r'ship FOUND_IN to/from Ribes Himalense (Plant) Rel Props:Reference:
227. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Reference:
228. Outgoing r'ship FOUND_IN to/from Ribes Orientale (Plant) Rel Props:Reference:
229. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Reference:
230. Outgoing r'ship FOUND_IN to/from Ribes Sanguineum (Plant) Rel Props:Reference:
231. Outgoing r'ship FOUND_IN to/from Rourea Minor (Plant) Rel Props:Reference:ISBN:9788185042084
232. Outgoing r'ship FOUND_IN to/from Salvia Spp (Plant) Rel Props:Reference:
233. Outgoing r'ship FOUND_IN to/from Sandoricum Indicum (Plant) Rel Props:Reference:
234. Outgoing r'ship FOUND_IN to/from Sapium Indicum (Plant) Rel Props:Reference:
235. Outgoing r'ship FOUND_IN to/from Scolopia Crenata (Plant) Rel Props:Reference:
236. Outgoing r'ship FOUND_IN to/from Sesamum Indicum (Plant) Rel Props:Reference:
237. Outgoing r'ship FOUND_IN to/from Seseli Indicum (Plant) Rel Props:Reference:
238. Outgoing r'ship FOUND_IN to/from Silene Latifolia (Plant) Rel Props:Reference:
239. Outgoing r'ship FOUND_IN to/from Solanum Indicum (Plant) Rel Props:Reference:
240. Outgoing r'ship FOUND_IN to/from Tiaridium Indicum (Plant) Rel Props:Reference:
241. Outgoing r'ship FOUND_IN to/from Trichodesma Indicum (Plant) Rel Props:Reference:
242. Outgoing r'ship FOUND_IN to/from Tricodesma Indicum (Plant) Rel Props:Reference:
243. Outgoing r'ship FOUND_IN to/from Typha Latifolia (Plant) Rel Props:Reference:
244. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
245. Outgoing r'ship FOUND_IN to/from Vitis Latifolia (Plant) Rel Props:Reference:
246. Outgoing r'ship FOUND_IN to/from Xanthium Indicum (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 246

Plant Connections 246