Alantolactone

PubChem CID: 72724

Connections displayed (default: 10).

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Compound Synonyms	Alantolactone, helenine, 546-43-0, helenin, Eupatal, Alant camphor, Inula camphor, Elecampane camphor, CHEBI:2540, AI3-31147, UNII-M7GSN5Q1M6, EINECS 208-899-3, M7GSN5Q1M6, NSC 93131, NSC 302289, NSC93131, NSC-93131, ALANTOLACTONE [MI], CHEMBL136356, (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one, Alantic anhydride, DTXSID90877864, NSC-333843, (3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylene-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one, Naphtho[2,3-b]furan-2(3H)-one,3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-,(3aR,5S,8aR,9aR)-, 4alphaH-Eudesma-5,11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone, (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one, Naphtho(2,3-b)furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR-(3a alpha,5beta,8a beta,9a alpha))-, Helenine?, (+)-Alantolactone, 8.BETA.-HYDROXY-4.ALPHA.H-EUDESM-5-EN-12-OIC ACID .GAMMA.-LACTONE, (3aR,5S,8aR,9aR)-3a,5,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one, (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho(2,3-b)furan-2(3H)-one, Spectrum_000297, (+)-Alantolactone, Alant camphor, Inula camphor, Alantolactone (Standard), Spectrum2_000297, Spectrum3_001358, Spectrum4_001772, Spectrum5_000383, Epitope ID:119691, BSPBio_003175, KBioGR_002284, KBioSS_000777, SPECTRUM310010, SCHEMBL155169, SPBio_000234, HY-N0038R, KBio2_000777, KBio2_003345, KBio2_005913, KBio3_002395, Alantolactone, >=98% (HPLC), PXOYOCNNSUAQNS-AGNJHWRGSA-N, DTXCID701015930, GLXC-02854, HY-N0038, BDBM50096873, CCG-39639, s8318, AKOS015906135, CS-3595, FA65639, LMPR0103190013, SDCCGMLS-0066583.P001, NCGC00178225-01, NCGC00178225-02, NCGC00178225-05, (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f]benzofuran-2-one, (3AR-(3aalpha,5beta,8abeta,9aalpha))-3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylenenaphtho(2,3-b)furan-2(3H)-one, AC-31414, BS-17042, NCI60_042073, C09289, Q21099633, 4.alpha.H-Eudesma-5, 8.beta.-hydroxy-, .gamma.-lactone, 8BETA-HYDROXY-4ALPHAH-EUDESM-5-EN-12-OIC ACID GAMMA-LACTONE, 4alphaH-Eudesma-5,11(13)-dien-12-oic acid, 8beta-hydroxy-, gamma-lactone (8CI), [3aR-(3a alpha,5 beta,8a beta,9a alpha)]-3a,5,6,7,8,8a,9,9a-Octahydro-5,8a-dimethyl-3-methylenenaphtho[2,3-b]furan-2(3H)-one, 208-899-3, 215-803-3, Naphtho[2, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, [3aR-(3a.alpha.,5.beta.,8a.beta.,9a.alpha.)]-, Naphtho[2,3-b]furan-2(3H)-one, 3a,5,6,7,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR,5S,8aR,9aR)-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC2CC3CCCCC3CC2C1C
Np Classifier Class	Eudesmane sesquiterpenoids
Deep Smiles	C[C@H]CCC[C@]C6=C[C@H][C@@H]C6)OC=O)C5=C))))))))C
Heavy Atom Count	17.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	CC1C(O)OC2CC3CCCCC3CC21
Classyfire Subclass	Terpene lactones
Isotope Atom Count	0.0
Molecular Complexity	421.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Uniprot Id	P0A749, Q9HVW7, P29597, P53778, P03372, P01103, Q9Y6L6, Q9NPD5, Q8BUN5, n.a., P0DTD1
Iupac Name	(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.7
Gsk 4 400 Rule	True
Molecular Formula	C15H20O2
Scaffold Graph Node Bond Level	C=C1C(=O)OC2CC3CCCCC3=CC12
Prediction Swissadme	0.0
Inchi Key	PXOYOCNNSUAQNS-AGNJHWRGSA-N
Silicos It Class	Soluble
Fcsp3	0.6666666666666666
Logs	-4.408
Rotatable Bond Count	0.0
Logd	2.403
Synonyms	alantolactone, helenin
Esol Class	Soluble
Functional Groups	C=C1CCOC1=O, CC(C)=CC
Compound Name	Alantolactone
Prediction Hob Swissadme	0.0
Exact Mass	232.146
Formal Charge	0.0
Monoisotopic Mass	232.146
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	232.32
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.4098026
Inchi	InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
Smiles	C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C
Nring	3.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Sesquiterpenoids

1. Outgoing r'ship FOUND_IN to/from Abies Grandis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Abutilon Indicum (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145
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75. Outgoing r'ship FOUND_IN to/from Cussonia Racemosa (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Cyclea Racemosa (Plant) Rel Props:Reference:
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78. Outgoing r'ship FOUND_IN to/from Daphnopsis Racemosa (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Dioscorea Japonica (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Diospyros Japonica (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Doronicum Falconeri (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Endosamara Racemosa (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Eria Japonica (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Eriobotrya Japonica (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Eucalyptus Grandis (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Euchresta Japonica (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Eupatorium Cannabinum (Plant) Rel Props:Reference:ISBN:9788185042145
88. Outgoing r'ship FOUND_IN to/from Euploca Racemosa (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Eurya Japonica (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Euscaphis Japonica (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Ficus Racemosa (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Forsythia Japonica (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Fraxinus Japonica (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Gentiana Japonica (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Glechoma Grandis (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Gleditsia Japonica (Plant) Rel Props:Reference:
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98. Outgoing r'ship FOUND_IN to/from Helenium Amarum (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Helenium Arizonicum (Plant) Rel Props:Reference:
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172. Outgoing r'ship FOUND_IN to/from Rhododendron Falconeri (Plant) Rel Props:Reference:
173. Outgoing r'ship FOUND_IN to/from Rohdea Japonica (Plant) Rel Props:Reference:
174. Outgoing r'ship FOUND_IN to/from Ruellia Patula (Plant) Rel Props:Reference:
175. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Reference:
176. Outgoing r'ship FOUND_IN to/from Sagina Japonica (Plant) Rel Props:Reference:
177. Outgoing r'ship FOUND_IN to/from Salix Japonica (Plant) Rel Props:Reference:
178. Outgoing r'ship FOUND_IN to/from Sausserea Lappa (Plant) Rel Props:Reference:
179. Outgoing r'ship FOUND_IN to/from Saussurea Albescens (Plant) Rel Props:Reference:
180. Outgoing r'ship FOUND_IN to/from Saussurea Amara (Plant) Rel Props:Reference:
181. Outgoing r'ship FOUND_IN to/from Saussurea Bracteata (Plant) Rel Props:Reference:
182. Outgoing r'ship FOUND_IN to/from Saussurea Carthamoides (Plant) Rel Props:Reference:
183. Outgoing r'ship FOUND_IN to/from Saussurea Cordifolia (Plant) Rel Props:Reference:
184. Outgoing r'ship FOUND_IN to/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
185. Outgoing r'ship FOUND_IN to/from Saussurea Glaciales (Plant) Rel Props:Reference:
186. Outgoing r'ship FOUND_IN to/from Saussurea Gossypiphora (Plant) Rel Props:Reference:
187. Outgoing r'ship FOUND_IN to/from Saussurea Involucrata (Plant) Rel Props:Reference:
188. Outgoing r'ship FOUND_IN to/from Saussurea Jacea (Plant) Rel Props:Reference:
189. Outgoing r'ship FOUND_IN to/from Saussurea Japonica (Plant) Rel Props:Reference:
190. Outgoing r'ship FOUND_IN to/from Saussurea Laneana (Plant) Rel Props:Reference:
191. Outgoing r'ship FOUND_IN to/from Saussurea Laniceps (Plant) Rel Props:Reference:
192. Outgoing r'ship FOUND_IN to/from Saussurea Lappa (Plant) Rel Props:Source_db:npass_chem_all
193. Outgoing r'ship FOUND_IN to/from Saussurea Medusa (Plant) Rel Props:Reference:
194. Outgoing r'ship FOUND_IN to/from Saussurea Mimborum (Plant) Rel Props:Reference:
195. Outgoing r'ship FOUND_IN to/from Saussurea Neopulchella (Plant) Rel Props:Reference:
196. Outgoing r'ship FOUND_IN to/from Saussurea Obvallata (Plant) Rel Props:Reference:
197. Outgoing r'ship FOUND_IN to/from Saussurea Pantilingiana (Plant) Rel Props:Reference:
198. Outgoing r'ship FOUND_IN to/from Saussurea Pulchella (Plant) Rel Props:Reference:
199. Outgoing r'ship FOUND_IN to/from Saussurea Roylei (Plant) Rel Props:Reference:
200. Outgoing r'ship FOUND_IN to/from Saussurea Salicifolia (Plant) Rel Props:Reference:
201. Outgoing r'ship FOUND_IN to/from Saussurea Simpsoniana (Plant) Rel Props:Reference:
202. Outgoing r'ship FOUND_IN to/from Saussurea Stella (Plant) Rel Props:Reference:
203. Outgoing r'ship FOUND_IN to/from Saussurea Superba (Plant) Rel Props:Reference:
204. Outgoing r'ship FOUND_IN to/from Saussurea Taraxifolia (Plant) Rel Props:Reference:
205. Outgoing r'ship FOUND_IN to/from Saussurea Triangulata (Plant) Rel Props:Reference:
206. Outgoing r'ship FOUND_IN to/from Scopolia Japonica (Plant) Rel Props:Reference:
207. Outgoing r'ship FOUND_IN to/from Sinoadina Racemosa (Plant) Rel Props:Reference:
208. Outgoing r'ship FOUND_IN to/from Skimmia Japonica (Plant) Rel Props:Reference:
209. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Reference:
210. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Reference:
211. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
212. Outgoing r'ship FOUND_IN to/from Steirodiscus Tagetes (Plant) Rel Props:Reference:
213. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Reference:
214. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:
215. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Reference:
216. Outgoing r'ship FOUND_IN to/from Symplocos Racemosa (Plant) Rel Props:Reference:
217. Outgoing r'ship FOUND_IN to/from Syringa Pubescens (Plant) Rel Props:Reference:
218. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Reference:
219. Outgoing r'ship FOUND_IN to/from Tagetes Filifolia (Plant) Rel Props:Reference:
220. Outgoing r'ship FOUND_IN to/from Tagetes Lucida (Plant) Rel Props:Reference:
221. Outgoing r'ship FOUND_IN to/from Tagetes Maxima (Plant) Rel Props:Reference:
222. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Reference:
223. Outgoing r'ship FOUND_IN to/from Tagetes Patula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
224. Outgoing r'ship FOUND_IN to/from Tagetes Tenuifolia (Plant) Rel Props:Reference:
225. Outgoing r'ship FOUND_IN to/from Tagetes Terniflora (Plant) Rel Props:Reference:
226. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776
227. Outgoing r'ship FOUND_IN to/from Tectona Grandis (Plant) Rel Props:Reference:
228. Outgoing r'ship FOUND_IN to/from Ternstroemia Japonica (Plant) Rel Props:Reference:
229. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
230. Outgoing r'ship FOUND_IN to/from Tiliacora Racemosa (Plant) Rel Props:Reference:
231. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:
232. Outgoing r'ship FOUND_IN to/from Torreya Grandis (Plant) Rel Props:Reference:
233. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
234. Outgoing r'ship FOUND_IN to/from Trixis Inula (Plant) Rel Props:Reference:
235. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:

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Associated Connections 235

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