beta-Elemol
PubChem CID: 6429032
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| Compound Synonyms | .beta.-Elemol, SCHEMBL12978363 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@H]CC6C=C)C))))CO)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFJIQNADMLPFOW-ILWWEHDPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.647 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.716 |
| Synonyms | α-elemol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, CO |
| Compound Name | beta-Elemol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7990064 |
| Inchi | InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13?,15-/m1/s1 |
| Smiles | CC(=C)C1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Albizzia Chinensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Reference: - 9. Outgoing r'ship
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FOUND_INto/from Alpinia Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1374216 - 11. Outgoing r'ship
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FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014 - 13. Outgoing r'ship
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FOUND_INto/from Arundina Chinensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Atractylodes Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
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FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1556745 - 30. Outgoing r'ship
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FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
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FOUND_INto/from Cuscuta Chinensis (Plant) Rel Props:Reference: - 61. Outgoing r'ship
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FOUND_INto/from Cymbopogon Winterianus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643885 - 63. Outgoing r'ship
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FOUND_INto/from Dicliptera Chinensis (Plant) Rel Props:Reference: - 67. Outgoing r'ship
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FOUND_INto/from Elsholtzia Eriostachya (Plant) Rel Props:Reference: - 74. Outgoing r'ship
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FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Reference: - 79. Outgoing r'ship
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FOUND_INto/from Euphrasia Officinale (Plant) Rel Props:Reference: - 85. Outgoing r'ship
FOUND_INto/from Fraxinus Chinensis (Plant) Rel Props:Reference: - 86. Outgoing r'ship
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FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.960268 - 88. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Reference: - 89. Outgoing r'ship
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FOUND_INto/from Illicium Anisatum (Plant) Rel Props:Reference: - 91. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 92. Outgoing r'ship
FOUND_INto/from Illicium Griffithii (Plant) Rel Props:Reference: - 93. Outgoing r'ship
FOUND_INto/from Illicium Henryi (Plant) Rel Props:Reference: - 94. Outgoing r'ship
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FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080608 - 113. Outgoing r'ship
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FOUND_INto/from Listea Chinensis (Plant) Rel Props:Reference: - 116. Outgoing r'ship
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FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 121. Outgoing r'ship
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FOUND_INto/from Neolitsea Zeylanica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698018 - 131. Outgoing r'ship
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FOUND_INto/from Origanum Onites (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730080608 - 133. Outgoing r'ship
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FOUND_INto/from Rosa Chinensis (Plant) Rel Props:Reference: - 148. Outgoing r'ship
FOUND_INto/from Salacia Chinensis (Plant) Rel Props:Reference: - 149. Outgoing r'ship
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FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Reference: - 178. Outgoing r'ship
FOUND_INto/from Schoenocaulon Officinale (Plant) Rel Props:Reference: - 179. Outgoing r'ship
FOUND_INto/from Scolopia Chinensis (Plant) Rel Props:Reference: - 180. Outgoing r'ship
FOUND_INto/from Senecio Chinensis (Plant) Rel Props:Reference: - 181. Outgoing r'ship
FOUND_INto/from Simmondsia Chinensis (Plant) Rel Props:Reference: - 182. Outgoing r'ship
FOUND_INto/from Siphonostegia Chinensis (Plant) Rel Props:Reference: - 183. Outgoing r'ship
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FOUND_INto/from Solidago Chinensis (Plant) Rel Props:Reference: - 185. Outgoing r'ship
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FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Reference: - 187. Outgoing r'ship
FOUND_INto/from Stauntonia Chinensis (Plant) Rel Props:Reference: - 188. Outgoing r'ship
FOUND_INto/from Stephania Longa (Plant) Rel Props:Reference: - 189. Outgoing r'ship
FOUND_INto/from Strobilanthes Ciliata (Plant) Rel Props:Reference: - 190. Outgoing r'ship
FOUND_INto/from Swertia Chinensis (Plant) Rel Props:Reference: - 191. Outgoing r'ship
FOUND_INto/from Swertia Ciliata (Plant) Rel Props:Reference: - 192. Outgoing r'ship
FOUND_INto/from Symphytum Officinale (Plant) Rel Props:Reference: - 193. Outgoing r'ship
FOUND_INto/from Symplocos Chinensis (Plant) Rel Props:Reference: - 194. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Reference: - 195. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Reference: - 196. Outgoing r'ship
FOUND_INto/from Taxillus Chinensis (Plant) Rel Props:Reference: - 197. Outgoing r'ship
FOUND_INto/from Taxus Chinensis (Plant) Rel Props:Reference: - 198. Outgoing r'ship
FOUND_INto/from Thermopsis Chinensis (Plant) Rel Props:Reference: - 199. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Reference: - 200. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Reference: - 201. Outgoing r'ship
FOUND_INto/from Trollius Chinensis (Plant) Rel Props:Reference: - 202. Outgoing r'ship
FOUND_INto/from Tsuga Chinensis (Plant) Rel Props:Reference: - 203. Outgoing r'ship
FOUND_INto/from Tupistra Chinensis (Plant) Rel Props:Reference: - 204. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644014 - 205. Outgoing r'ship
FOUND_INto/from Wedelia Chinensis (Plant) Rel Props:Reference: - 206. Outgoing r'ship
FOUND_INto/from Zanthoxylum Acanthopodium (Plant) Rel Props:Reference: - 207. Outgoing r'ship
FOUND_INto/from Zanthoxylum Acutifolium (Plant) Rel Props:Reference: - 208. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ailanthoides (Plant) Rel Props:Reference: - 209. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Reference: - 210. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference: - 211. Outgoing r'ship
FOUND_INto/from Zanthoxylum Arnottianum (Plant) Rel Props:Reference: - 212. Outgoing r'ship
FOUND_INto/from Zanthoxylum Avicennae (Plant) Rel Props:Reference: - 213. Outgoing r'ship
FOUND_INto/from Zanthoxylum Belizense (Plant) Rel Props:Reference: - 214. Outgoing r'ship
FOUND_INto/from Zanthoxylum Brachyacanthum (Plant) Rel Props:Reference: - 215. Outgoing r'ship
FOUND_INto/from Zanthoxylum Budrunga (Plant) Rel Props:Reference: - 216. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 217. Outgoing r'ship
FOUND_INto/from Zanthoxylum Chiloperone (Plant) Rel Props:Reference: - 218. Outgoing r'ship
FOUND_INto/from Zanthoxylum Chiriquinum (Plant) Rel Props:Reference: - 219. Outgoing r'ship
FOUND_INto/from Zanthoxylum Cuspidatum (Plant) Rel Props:Reference: - 220. Outgoing r'ship
FOUND_INto/from Zanthoxylum Decaryi (Plant) Rel Props:Reference: - 221. Outgoing r'ship
FOUND_INto/from Zanthoxylum Dipetalum (Plant) Rel Props:Reference: - 222. Outgoing r'ship
FOUND_INto/from Zanthoxylum Dissitum (Plant) Rel Props:Reference: - 223. Outgoing r'ship
FOUND_INto/from Zanthoxylum Echinocarpum (Plant) Rel Props:Reference: - 224. Outgoing r'ship
FOUND_INto/from Zanthoxylum Elephantiasis (Plant) Rel Props:Reference: - 225. Outgoing r'ship
FOUND_INto/from Zanthoxylum Fagara (Plant) Rel Props:Reference: - 226. Outgoing r'ship
FOUND_INto/from Zanthoxylum Flavum (Plant) Rel Props:Reference: - 227. Outgoing r'ship
FOUND_INto/from Zanthoxylum Fraxineum (Plant) Rel Props:Reference: - 228. Outgoing r'ship
FOUND_INto/from Zanthoxylum Hamiltonianum (Plant) Rel Props:Reference: - 229. Outgoing r'ship
FOUND_INto/from Zanthoxylum Hostile (Plant) Rel Props:Reference: - 230. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Reference: - 231. Outgoing r'ship
FOUND_INto/from Zanthoxylum Limonella (Plant) Rel Props:Reference: - 232. Outgoing r'ship
FOUND_INto/from Zanthoxylum Monophyllum (Plant) Rel Props:Reference: - 233. Outgoing r'ship
FOUND_INto/from Zanthoxylum Myriacanthum (Plant) Rel Props:Reference: - 234. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Reference: - 235. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ocumarense (Plant) Rel Props:Reference: - 236. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ovalifolium (Plant) Rel Props:Reference: - 237. Outgoing r'ship
FOUND_INto/from Zanthoxylum Oxphyllum (Plant) Rel Props:Reference: - 238. Outgoing r'ship
FOUND_INto/from Zanthoxylum Oxyphyllum (Plant) Rel Props:Reference: - 239. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 240. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Reference: - 241. Outgoing r'ship
FOUND_INto/from Zanthoxylum Podocarpum (Plant) Rel Props:Reference: - 242. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference: - 243. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rubescens (Plant) Rel Props:Reference: - 244. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 245. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Reference: - 246. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Reference: - 247. Outgoing r'ship
FOUND_INto/from Zanthoxylum Syncarpum (Plant) Rel Props:Reference: - 248. Outgoing r'ship
FOUND_INto/from Zanthoxylum Tetraspermum (Plant) Rel Props:Reference: - 249. Outgoing r'ship
FOUND_INto/from Zanthoxylum Triphyllum (Plant) Rel Props:Reference: - 250. Outgoing r'ship
FOUND_INto/from Zanthoxylum Tsihanimposa (Plant) Rel Props:Reference: - 251. Outgoing r'ship
FOUND_INto/from Zanthoxylum Veneficium (Plant) Rel Props:Reference: - 252. Outgoing r'ship
FOUND_INto/from Zingiber Aromaticum (Plant) Rel Props:Reference: - 253. Outgoing r'ship
FOUND_INto/from Zingiber Capitatum (Plant) Rel Props:Reference: - 254. Outgoing r'ship
FOUND_INto/from Zingiber Cassumunar (Plant) Rel Props:Reference: - 255. Outgoing r'ship
FOUND_INto/from Zingiber Cernuum (Plant) Rel Props:Reference: - 256. Outgoing r'ship
FOUND_INto/from Zingiber Chrysanthum (Plant) Rel Props:Reference: - 257. Outgoing r'ship
FOUND_INto/from Zingiber Montanum (Plant) Rel Props:Reference: - 258. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 259. Outgoing r'ship
FOUND_INto/from Zingiber Purpureum (Plant) Rel Props:Reference: - 260. Outgoing r'ship
FOUND_INto/from Zingiber Roseum (Plant) Rel Props:Reference: - 261. Outgoing r'ship
FOUND_INto/from Zingiber Rubens (Plant) Rel Props:Reference: - 262. Outgoing r'ship
FOUND_INto/from Zingiber Spectabile (Plant) Rel Props:Reference: - 263. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference: