Aknadinine

PubChem CID: 159966

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Compound Synonyms	Aknadinine, Hernandoline, 24148-86-5, V5XGU77PZ9, 4-DEMETHYLHASUBANONINE, (1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one, CHEMBL1098359, Hasubanonine, O4-demethyl-, 4-hydroxy-3,7,8-trimethoxy-17-methyl-7,8-didehydrohasubanan-6-one, NSC 135030, NSC-135030, 7,8-DIDEHYDRO-4-HYDROXY-3,7,8-TRIMETHOXY-17-METHYLHASUBANAN-6-ONE, HASUBANAN-6-ONE, 7,8-DIDEHYDRO-4-HYDROXY-3,7,8-TRIMETHOXY-17-METHYL-, (1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo(8.4.3.01,10.02,7)heptadeca-2(7),3,5,11-tetraen-13-one, UNII-V5XGU77PZ9, CHEBI:229137, BDBM50316548, AKOS040750269, Q15634057
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	68.2
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC23CCCC2(C1)C1CCCCC1CC3
Np Classifier Class	Hasubanan alkaloids, Isoquinoline alkaloids
Deep Smiles	COC=COC))[C@][C@]CC6=O)))CCN5C))))ccCC6))cccc6O))OC
Heavy Atom Count	26.0
Classyfire Class	Hasubanan alkaloids
Scaffold Graph Node Level	OC1CCC23CCC4CCCCC4C2(CCN3)C1
Isotope Atom Count	0.0
Molecular Complexity	634.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	2.0
Uniprot Id	P41143, P35372, P41145
Iupac Name	(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Alkaloids and derivatives
Target Id	NPT271
Xlogp	1.7
Gsk 4 400 Rule	True
Molecular Formula	C20H25NO5
Scaffold Graph Node Bond Level	O=C1C=CC23CCc4ccccc4C2(CCN3)C1
Prediction Swissadme	1.0
Inchi Key	XLWYWPDYNLZUJS-VQTJNVASSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.55
Logs	-2.858
Rotatable Bond Count	3.0
Logd	1.873
Synonyms	4-desmethylhasubanonine(same as aknadinine and hernanadoline), aknadine, aknadinine, hernandoline
Esol Class	Soluble
Functional Groups	CN(C)C, COC(C)=C(OC)C(C)=O, cO, cOC
Compound Name	Aknadinine
Prediction Hob Swissadme	1.0
Exact Mass	359.173
Formal Charge	0.0
Monoisotopic Mass	359.173
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	359.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	2.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.137385630769231
Inchi	InChI=1S/C20H25NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,23H,7-11H2,1-4H3/t19-,20+/m0/s1
Smiles	CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(=O)C3)OC)OC
Nring	4.0
Np Classifier Biosynthetic Pathway	Alkaloids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Tyrosine alkaloids

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205. Outgoing r'ship FOUND_IN to/from Korthalsella Japonica (Plant) Rel Props:Reference:
206. Outgoing r'ship FOUND_IN to/from Lanaria Lanata (Plant) Rel Props:Reference:
207. Outgoing r'ship FOUND_IN to/from Leea Guineensis (Plant) Rel Props:Reference:
208. Outgoing r'ship FOUND_IN to/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
209. Outgoing r'ship FOUND_IN to/from Leucas Lanata (Plant) Rel Props:Reference:
210. Outgoing r'ship FOUND_IN to/from Liatris Elegans (Plant) Rel Props:Reference:
211. Outgoing r'ship FOUND_IN to/from Lithocarpus Elegans (Plant) Rel Props:Reference:
212. Outgoing r'ship FOUND_IN to/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
213. Outgoing r'ship FOUND_IN to/from Lithocarpus Pachyphyllus (Plant) Rel Props:Reference:
214. Outgoing r'ship FOUND_IN to/from Lithocarpus Polystachyus (Plant) Rel Props:Reference:
215. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:
216. Outgoing r'ship FOUND_IN to/from Machilus Japonica (Plant) Rel Props:Reference:
217. Outgoing r'ship FOUND_IN to/from Maesa Japonica (Plant) Rel Props:Reference:
218. Outgoing r'ship FOUND_IN to/from Mentha Japonica (Plant) Rel Props:Reference:
219. Outgoing r'ship FOUND_IN to/from Mesua Elegans (Plant) Rel Props:Reference:
220. Outgoing r'ship FOUND_IN to/from Metaplexis Japonica (Plant) Rel Props:Reference:
221. Outgoing r'ship FOUND_IN to/from Micromeria Japonica (Plant) Rel Props:Reference:
222. Outgoing r'ship FOUND_IN to/from Microtropis Japonica (Plant) Rel Props:Reference:
223. Outgoing r'ship FOUND_IN to/from Monochoria Vaginalis (Plant) Rel Props:Reference:
224. Outgoing r'ship FOUND_IN to/from Mosla Japonica (Plant) Rel Props:Reference:
225. Outgoing r'ship FOUND_IN to/from Murdannia Japonica (Plant) Rel Props:Reference:
226. Outgoing r'ship FOUND_IN to/from Myricaria Elegans (Plant) Rel Props:Reference:
227. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Reference:
228. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Japonica (Plant) Rel Props:Reference:
229. Outgoing r'ship FOUND_IN to/from Orixa Japonica (Plant) Rel Props:Reference:
230. Outgoing r'ship FOUND_IN to/from Osmunda Japonica (Plant) Rel Props:Reference:
231. Outgoing r'ship FOUND_IN to/from Oxytropis Campestris (Plant) Rel Props:Reference:
232. Outgoing r'ship FOUND_IN to/from Oxytropis Falcata (Plant) Rel Props:Reference:
233. Outgoing r'ship FOUND_IN to/from Oxytropis Kansuensis (Plant) Rel Props:Reference:
234. Outgoing r'ship FOUND_IN to/from Oxytropis Lanata (Plant) Rel Props:Source_db:npass_chem_all
235. Outgoing r'ship FOUND_IN to/from Oxytropis Macrophylla (Plant) Rel Props:Reference:
236. Outgoing r'ship FOUND_IN to/from Oxytropis Muricata (Plant) Rel Props:Reference:
237. Outgoing r'ship FOUND_IN to/from Oxytropis Myriophylla (Plant) Rel Props:Reference:
238. Outgoing r'ship FOUND_IN to/from Oxytropis Ochrocephala (Plant) Rel Props:Reference:
239. Outgoing r'ship FOUND_IN to/from Oxytropis Pseudoglandulosa (Plant) Rel Props:Reference:
240. Outgoing r'ship FOUND_IN to/from Panzerina Lanata (Plant) Rel Props:Reference:
241. Outgoing r'ship FOUND_IN to/from Pelargonium X (Plant) Rel Props:Reference:
242. Outgoing r'ship FOUND_IN to/from Pieris Japonica (Plant) Rel Props:Reference:
243. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Reference:
244. Outgoing r'ship FOUND_IN to/from Populus Adenopoda (Plant) Rel Props:Reference:
245. Outgoing r'ship FOUND_IN to/from Populus Alba (Plant) Rel Props:Reference:
246. Outgoing r'ship FOUND_IN to/from Populus Angustifolia (Plant) Rel Props:Reference:
247. Outgoing r'ship FOUND_IN to/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
248. Outgoing r'ship FOUND_IN to/from Populus Beijingensis (Plant) Rel Props:Reference:
249. Outgoing r'ship FOUND_IN to/from Populus Candicans (Plant) Rel Props:Reference:
250. Outgoing r'ship FOUND_IN to/from Populus Cathayana (Plant) Rel Props:Reference:
251. Outgoing r'ship FOUND_IN to/from Populus Ciliata (Plant) Rel Props:Reference:
252. Outgoing r'ship FOUND_IN to/from Populus Davidiana (Plant) Rel Props:Reference:
253. Outgoing r'ship FOUND_IN to/from Populus Deltoides (Plant) Rel Props:Reference:
254. Outgoing r'ship FOUND_IN to/from Populus Grandidentata (Plant) Rel Props:Reference:
255. Outgoing r'ship FOUND_IN to/from Populus Heterophylla (Plant) Rel Props:Reference:
256. Outgoing r'ship FOUND_IN to/from Populus Hopeiensis (Plant) Rel Props:Reference:
257. Outgoing r'ship FOUND_IN to/from Populus Koreana (Plant) Rel Props:Reference:
258. Outgoing r'ship FOUND_IN to/from Populus Lasiocarpa (Plant) Rel Props:Reference:
259. Outgoing r'ship FOUND_IN to/from Populus Nigra (Plant) Rel Props:Reference:
260. Outgoing r'ship FOUND_IN to/from Populus Tomentosa (Plant) Rel Props:Reference:
261. Outgoing r'ship FOUND_IN to/from Populus Tremula (Plant) Rel Props:Reference:
262. Outgoing r'ship FOUND_IN to/from Populus Tremuloides (Plant) Rel Props:Reference:
263. Outgoing r'ship FOUND_IN to/from Populus Ussuriensis (Plant) Rel Props:Reference:
264. Outgoing r'ship FOUND_IN to/from Populus Xiaohei (Plant) Rel Props:Reference:
265. Outgoing r'ship FOUND_IN to/from Populus Yunnanensis (Plant) Rel Props:Reference:
266. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
267. Outgoing r'ship FOUND_IN to/from Pseudotsuga Japonica (Plant) Rel Props:Reference:
268. Outgoing r'ship FOUND_IN to/from Pteris Japonica (Plant) Rel Props:Reference:
269. Outgoing r'ship FOUND_IN to/from Pyrola Japonica (Plant) Rel Props:Reference:
270. Outgoing r'ship FOUND_IN to/from Ranzania Japonica (Plant) Rel Props:Reference:
271. Outgoing r'ship FOUND_IN to/from Rhamnus Japonica (Plant) Rel Props:Reference:
272. Outgoing r'ship FOUND_IN to/from Rohdea Japonica (Plant) Rel Props:Reference:
273. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Reference:
274. Outgoing r'ship FOUND_IN to/from Sagina Japonica (Plant) Rel Props:Reference:
275. Outgoing r'ship FOUND_IN to/from Salix Japonica (Plant) Rel Props:Reference:
276. Outgoing r'ship FOUND_IN to/from Saussurea Japonica (Plant) Rel Props:Reference:
277. Outgoing r'ship FOUND_IN to/from Scopolia Japonica (Plant) Rel Props:Reference:
278. Outgoing r'ship FOUND_IN to/from Sideritis Lanata (Plant) Rel Props:Reference:
279. Outgoing r'ship FOUND_IN to/from Skimmia Japonica (Plant) Rel Props:Reference:
280. Outgoing r'ship FOUND_IN to/from Smilax Elegans (Plant) Rel Props:Reference:
281. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Reference:
282. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Reference:
283. Outgoing r'ship FOUND_IN to/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
284. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
285. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Reference:
286. Outgoing r'ship FOUND_IN to/from Stephania Aculeata (Plant) Rel Props:Reference:
287. Outgoing r'ship FOUND_IN to/from Stephania Cepharantha (Plant) Rel Props:Reference:
288. Outgoing r'ship FOUND_IN to/from Stephania Delavayi (Plant) Rel Props:Reference:
289. Outgoing r'ship FOUND_IN to/from Stephania Dicentrinifera (Plant) Rel Props:Reference:
290. Outgoing r'ship FOUND_IN to/from Stephania Dielsiana (Plant) Rel Props:Reference:
291. Outgoing r'ship FOUND_IN to/from Stephania Dinklagei (Plant) Rel Props:Reference:
292. Outgoing r'ship FOUND_IN to/from Stephania Discolor (Plant) Rel Props:Reference:
293. Outgoing r'ship FOUND_IN to/from Stephania Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
294. Outgoing r'ship FOUND_IN to/from Stephania Epigaea (Plant) Rel Props:Reference:
295. Outgoing r'ship FOUND_IN to/from Stephania Erecta (Plant) Rel Props:Reference:
296. Outgoing r'ship FOUND_IN to/from Stephania Glabra (Plant) Rel Props:Reference:
297. Outgoing r'ship FOUND_IN to/from Stephania Glandulifera (Plant) Rel Props:Reference:
298. Outgoing r'ship FOUND_IN to/from Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
299. Outgoing r'ship FOUND_IN to/from Stephania Hernandiifolia (Plant) Rel Props:Reference:ISBN:9780387706375
300. Outgoing r'ship FOUND_IN to/from Stephania Hispidula (Plant) Rel Props:Reference:
301. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
302. Outgoing r'ship FOUND_IN to/from Stephania Longa (Plant) Rel Props:Reference:
303. Outgoing r'ship FOUND_IN to/from Stephania Pierrei (Plant) Rel Props:Reference:
304. Outgoing r'ship FOUND_IN to/from Stephania Sasakii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
305. Outgoing r'ship FOUND_IN to/from Stephania Sinica (Plant) Rel Props:Reference:
306. Outgoing r'ship FOUND_IN to/from Stephania Succifera (Plant) Rel Props:Reference:
307. Outgoing r'ship FOUND_IN to/from Stephania Sutchuenensis (Plant) Rel Props:Reference:
308. Outgoing r'ship FOUND_IN to/from Stephania Tetrandra (Plant) Rel Props:Reference:
309. Outgoing r'ship FOUND_IN to/from Stephania Viridiflavens (Plant) Rel Props:Reference:
310. Outgoing r'ship FOUND_IN to/from Stephania Wightii (Plant) Rel Props:Reference:
311. Outgoing r'ship FOUND_IN to/from Stephania Zippeliana (Plant) Rel Props:Reference:
312. Outgoing r'ship FOUND_IN to/from Strychnos Aculeata (Plant) Rel Props:Reference:
313. Outgoing r'ship FOUND_IN to/from Strychnos Aenea (Plant) Rel Props:Reference:
314. Outgoing r'ship FOUND_IN to/from Strychnos Afzelii (Plant) Rel Props:Reference:
315. Outgoing r'ship FOUND_IN to/from Strychnos Amazonica (Plant) Rel Props:Reference:
316. Outgoing r'ship FOUND_IN to/from Strychnos Angustiflora (Plant) Rel Props:Reference:
317. Outgoing r'ship FOUND_IN to/from Strychnos Camptoneura (Plant) Rel Props:Reference:
318. Outgoing r'ship FOUND_IN to/from Strychnos Cathayensis (Plant) Rel Props:Reference:
319. Outgoing r'ship FOUND_IN to/from Strychnos Colubrina (Plant) Rel Props:Reference:
320. Outgoing r'ship FOUND_IN to/from Strychnos Decussata (Plant) Rel Props:Reference:
321. Outgoing r'ship FOUND_IN to/from Strychnos Diplotricha (Plant) Rel Props:Reference:
322. Outgoing r'ship FOUND_IN to/from Strychnos Dolichothyrsa (Plant) Rel Props:Reference:
323. Outgoing r'ship FOUND_IN to/from Strychnos Elaeocarpa (Plant) Rel Props:Reference:
324. Outgoing r'ship FOUND_IN to/from Strychnos Erichsonii (Plant) Rel Props:Reference:
325. Outgoing r'ship FOUND_IN to/from Strychnos Fendleri (Plant) Rel Props:Reference:
326. Outgoing r'ship FOUND_IN to/from Strychnos Froesii (Plant) Rel Props:Reference:
327. Outgoing r'ship FOUND_IN to/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
328. Outgoing r'ship FOUND_IN to/from Strychnos Henningsii (Plant) Rel Props:Reference:
329. Outgoing r'ship FOUND_IN to/from Strychnos Icaja (Plant) Rel Props:Reference:
330. Outgoing r'ship FOUND_IN to/from Strychnos Ignatii (Plant) Rel Props:Reference:
331. Outgoing r'ship FOUND_IN to/from Strychnos Ledermannii (Plant) Rel Props:Reference:
332. Outgoing r'ship FOUND_IN to/from Strychnos Ligustrina (Plant) Rel Props:Reference:
333. Outgoing r'ship FOUND_IN to/from Strychnos Malaccensis (Plant) Rel Props:Reference:
334. Outgoing r'ship FOUND_IN to/from Strychnos Minor (Plant) Rel Props:Reference:
335. Outgoing r'ship FOUND_IN to/from Strychnos Nitida (Plant) Rel Props:Reference:
336. Outgoing r'ship FOUND_IN to/from Strychnos Panamensis (Plant) Rel Props:Reference:
337. Outgoing r'ship FOUND_IN to/from Strychnos Potatorum (Plant) Rel Props:Reference:
338. Outgoing r'ship FOUND_IN to/from Strychnos Spinosa (Plant) Rel Props:Reference:
339. Outgoing r'ship FOUND_IN to/from Strychnos Splendens (Plant) Rel Props:Reference:
340. Outgoing r'ship FOUND_IN to/from Strychnos Staudtii (Plant) Rel Props:Reference:
341. Outgoing r'ship FOUND_IN to/from Strychnos Tabascana (Plant) Rel Props:Reference:
342. Outgoing r'ship FOUND_IN to/from Strychnos Tomentosa (Plant) Rel Props:Reference:
343. Outgoing r'ship FOUND_IN to/from Strychnos Tricalysioides (Plant) Rel Props:Reference:
344. Outgoing r'ship FOUND_IN to/from Strychnos Triplinervia (Plant) Rel Props:Reference:
345. Outgoing r'ship FOUND_IN to/from Strychnos Usambarensis (Plant) Rel Props:Reference:
346. Outgoing r'ship FOUND_IN to/from Strychnos Vanprukii (Plant) Rel Props:Reference:
347. Outgoing r'ship FOUND_IN to/from Strychnos Wallichiana (Plant) Rel Props:Reference:
348. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Reference:
349. Outgoing r'ship FOUND_IN to/from Ternstroemia Japonica (Plant) Rel Props:Reference:
350. Outgoing r'ship FOUND_IN to/from Thalictrum Elegans (Plant) Rel Props:Reference:
351. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
352. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:
353. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
354. Outgoing r'ship FOUND_IN to/from Veratrum Grandiflorum (Plant) Rel Props:Reference:
355. Outgoing r'ship FOUND_IN to/from Vernonia Guineensis (Plant) Rel Props:Reference:
356. Outgoing r'ship FOUND_IN to/from Viburnum Grandiflorum (Plant) Rel Props:Reference:
357. Outgoing r'ship FOUND_IN to/from Vismia Guineensis (Plant) Rel Props:Reference:
358. Outgoing r'ship FOUND_IN to/from Vitis Lanata (Plant) Rel Props:Reference:
359. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:
360. Outgoing r'ship FOUND_IN to/from Zinnia Elegans (Plant) Rel Props:Reference:

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