Methyl isopimarate
PubChem CID: 3032412
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| Compound Synonyms | METHYL ISOPIMARATE, 1686-62-0, methyl (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate, Methyl pimara-7,15-dien-18-oate, (1R)-7alpha-Ethenyl-1,2,3,4,4a,4balpha,5,6,7,8,10,10aalpha-dodecahydro-1,4abeta,7-trimethyl-1alpha-phenanthrenecarboxyl, Methyl (1R-(1alpha,4abeta,4balpha,7alpha,10aalpha))-7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-1-phenanthrenecarboxylate, DTXSID80937507, QMZKBAQNFAMESG-GBMAXXPESA-N, Methyl 7,15-Isopimaradien-18-oate, 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, methyl ester, (1R-(1alpha,4abeta,4balpha,7alpha,10aalpha))- |
|---|---|
| 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 | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | COC=O)[C@]C)CCC[C@][C@H]6CC=C[C@@H]6CC[C@]C6)C)C=C))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMZKBAQNFAMESG-GBMAXXPESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7619047619047619 |
| Logs | -5.192 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.289 |
| Synonyms | me-isopimarate, methyl isopimarate |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C, COC(C)=O |
| Compound Name | Methyl isopimarate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 316.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.151107 |
| Inchi | InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20+,21+/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)OC)C)C1)C=C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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FOUND_INto/from Macaranga Peltata (Plant) Rel Props:Reference: - 203. Outgoing r'ship
FOUND_INto/from Macaranga Roxburghi (Plant) Rel Props:Reference: - 204. Outgoing r'ship
FOUND_INto/from Macaranga Sinensis (Plant) Rel Props:Reference: - 205. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Reference: - 206. Outgoing r'ship
FOUND_INto/from Macaranga Triloba (Plant) Rel Props:Reference: - 207. Outgoing r'ship
FOUND_INto/from Madhuca Indica (Plant) Rel Props:Reference: - 208. Outgoing r'ship
FOUND_INto/from Madhuka Indica (Plant) Rel Props:Reference: - 209. Outgoing r'ship
FOUND_INto/from Maesa Indica (Plant) Rel Props:Reference: - 210. Outgoing r'ship
FOUND_INto/from Malus Sylvestris (Plant) Rel Props:Reference: - 211. Outgoing r'ship
FOUND_INto/from Malva Sylvestris (Plant) Rel Props:Reference: - 212. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference: - 213. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Reference: - 214. Outgoing r'ship
FOUND_INto/from Melicope Sarcococca (Plant) Rel Props:Reference: - 215. Outgoing r'ship
FOUND_INto/from Melilotus Indica (Plant) Rel Props:Reference: - 216. Outgoing r'ship
FOUND_INto/from Melothria Indica (Plant) Rel Props:Reference: - 217. Outgoing r'ship
FOUND_INto/from Mentha Sylvestris (Plant) Rel Props:Reference: - 218. Outgoing r'ship
FOUND_INto/from Mimusops Indica (Plant) Rel Props:Reference: - 219. Outgoing r'ship
FOUND_INto/from Mimusops Laurifolia (Plant) Rel Props:Reference: - 220. Outgoing r'ship
FOUND_INto/from Morus Indica (Plant) Rel Props:Reference: - 221. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Reference: - 222. Outgoing r'ship
FOUND_INto/from Nymphoides Indica (Plant) Rel Props:Reference: - 223. Outgoing r'ship
FOUND_INto/from Ononis Viscosa (Plant) Rel Props:Reference: - 224. Outgoing r'ship
FOUND_INto/from Passiflora Laurifolia (Plant) Rel Props:Reference: - 225. Outgoing r'ship
FOUND_INto/from Pavetta Indica (Plant) Rel Props:Reference: - 226. Outgoing r'ship
FOUND_INto/from Peperomia Heyneana (Plant) Rel Props:Reference: - 227. Outgoing r'ship
FOUND_INto/from Periploca Indica (Plant) Rel Props:Reference: - 228. Outgoing r'ship
FOUND_INto/from Perotis Indica (Plant) Rel Props:Reference: - 229. Outgoing r'ship
FOUND_INto/from Persea Indica (Plant) Rel Props:Reference: - 230. Outgoing r'ship
FOUND_INto/from Phaseolus Aureus (Plant) Rel Props:Reference: - 231. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Reference: - 232. Outgoing r'ship
FOUND_INto/from Phaseolus Lunatus (Plant) Rel Props:Reference: - 233. Outgoing r'ship
FOUND_INto/from Phaseolus Radiatus (Plant) Rel Props:Reference: - 234. Outgoing r'ship
FOUND_INto/from Phaseolus Semierectus (Plant) Rel Props:Reference: - 235. Outgoing r'ship
FOUND_INto/from Phaseolus Sublobatus (Plant) Rel Props:Reference: - 236. Outgoing r'ship
FOUND_INto/from Phaseolus Trilobus (Plant) Rel Props:Reference: - 237. Outgoing r'ship
FOUND_INto/from Phaseolus Urghii (Plant) Rel Props:Reference: - 238. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Reference: - 239. Outgoing r'ship
FOUND_INto/from Phoenix Sylvestris (Plant) Rel Props:Reference: - 240. Outgoing r'ship
FOUND_INto/from Pholidota Pallida (Plant) Rel Props:Reference: - 241. Outgoing r'ship
FOUND_INto/from Physalis Indica (Plant) Rel Props:Reference: - 242. Outgoing r'ship
FOUND_INto/from Pimpinella Heyneana (Plant) Rel Props:Reference: - 243. Outgoing r'ship
FOUND_INto/from Pinus Aristata (Plant) Rel Props:Reference: - 244. Outgoing r'ship
FOUND_INto/from Pinus Armandii (Plant) Rel Props:Reference: - 245. Outgoing r'ship
FOUND_INto/from Pinus Banksiana (Plant) Rel Props:Reference: - 246. Outgoing r'ship
FOUND_INto/from Pinus Brutia (Plant) Rel Props:Reference: - 247. Outgoing r'ship
FOUND_INto/from Pinus Bungeana (Plant) Rel Props:Reference: - 248. Outgoing r'ship
FOUND_INto/from Pinus Canariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200007/08)15:4<266::aid-ffj908>3.0.co;2-e - 249. Outgoing r'ship
FOUND_INto/from Pinus Cembra (Plant) Rel Props:Reference: - 250. Outgoing r'ship
FOUND_INto/from Pinus Densiflora (Plant) Rel Props:Reference: - 251. Outgoing r'ship
FOUND_INto/from Pinus Edulis (Plant) Rel Props:Reference: - 252. Outgoing r'ship
FOUND_INto/from Pinus Elliottii (Plant) Rel Props:Reference: - 253. Outgoing r'ship
FOUND_INto/from Pinus Excelsa (Plant) Rel Props:Reference: - 254. Outgoing r'ship
FOUND_INto/from Pinus Flexilis (Plant) Rel Props:Reference: - 255. Outgoing r'ship
FOUND_INto/from Pinus Gerardiana (Plant) Rel Props:Reference: - 256. Outgoing r'ship
FOUND_INto/from Pinus Glauca (Plant) Rel Props:Reference: - 257. Outgoing r'ship
FOUND_INto/from Pinus Griffithi (Plant) Rel Props:Reference: - 258. Outgoing r'ship
FOUND_INto/from Pinus Halepensis (Plant) Rel Props:Reference: - 259. Outgoing r'ship
FOUND_INto/from Pinus Heldreichii (Plant) Rel Props:Reference: - 260. Outgoing r'ship
FOUND_INto/from Pinus Kesiya (Plant) Rel Props:Reference: - 261. Outgoing r'ship
FOUND_INto/from Pinus Koraiensis (Plant) Rel Props:Reference: - 262. Outgoing r'ship
FOUND_INto/from Pinus Krempfii (Plant) Rel Props:Reference: - 263. Outgoing r'ship
FOUND_INto/from Pinus Longifolia (Plant) Rel Props:Reference: - 264. Outgoing r'ship
FOUND_INto/from Pinus Massoniana (Plant) Rel Props:Reference: - 265. Outgoing r'ship
FOUND_INto/from Pinus Merkusii (Plant) Rel Props:Reference: - 266. Outgoing r'ship
FOUND_INto/from Pinus Monophylla (Plant) Rel Props:Reference: - 267. Outgoing r'ship
FOUND_INto/from Pinus Monticola (Plant) Rel Props:Reference: - 268. Outgoing r'ship
FOUND_INto/from Pinus Mugo (Plant) Rel Props:Reference: - 269. Outgoing r'ship
FOUND_INto/from Pinus Palustris (Plant) Rel Props:Reference: - 270. Outgoing r'ship
FOUND_INto/from Pinus Picea (Plant) Rel Props:Reference: - 271. Outgoing r'ship
FOUND_INto/from Pinus Pinaster (Plant) Rel Props:Reference: - 272. Outgoing r'ship
FOUND_INto/from Pinus Pumila (Plant) Rel Props:Reference: - 273. Outgoing r'ship
FOUND_INto/from Pinus Radiata (Plant) Rel Props:Reference: - 274. Outgoing r'ship
FOUND_INto/from Pinus Resinosa (Plant) Rel Props:Reference: - 275. Outgoing r'ship
FOUND_INto/from Pinus Rigida (Plant) Rel Props:Reference: - 276. Outgoing r'ship
FOUND_INto/from Pinus Roxburghii (Plant) Rel Props:Reference: - 277. Outgoing r'ship
FOUND_INto/from Pinus Sibirica (Plant) Rel Props:Reference: - 278. Outgoing r'ship
FOUND_INto/from Pinus Sitchensis (Plant) Rel Props:Reference: - 279. Outgoing r'ship
FOUND_INto/from Pinus Strobus (Plant) Rel Props:Reference: - 280. Outgoing r'ship
FOUND_INto/from Pinus Sylvestris (Plant) Rel Props:Source_db:npass_chem_all - 281. Outgoing r'ship
FOUND_INto/from Pinus Taeda (Plant) Rel Props:Reference: - 282. Outgoing r'ship
FOUND_INto/from Pinus Thunbergii (Plant) Rel Props:Reference: - 283. Outgoing r'ship
FOUND_INto/from Pinus Wallichiana (Plant) Rel Props:Reference: - 284. Outgoing r'ship
FOUND_INto/from Pinus Yunnanensis (Plant) Rel Props:Reference: - 285. Outgoing r'ship
FOUND_INto/from Plantago Indica (Plant) Rel Props:Reference: - 286. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Reference: - 287. Outgoing r'ship
FOUND_INto/from Pluchea Indica (Plant) Rel Props:Reference: - 288. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Reference: - 289. Outgoing r'ship
FOUND_INto/from Potentilla Viscosa (Plant) Rel Props:Reference: - 290. Outgoing r'ship
FOUND_INto/from Pouzolzia Indica (Plant) Rel Props:Reference: - 291. Outgoing r'ship
FOUND_INto/from Premna Corymbosa (Plant) Rel Props:Reference: - 292. Outgoing r'ship
FOUND_INto/from Premna Herbacea (Plant) Rel Props:Reference: - 293. Outgoing r'ship
FOUND_INto/from Premna Microphylla (Plant) Rel Props:Reference: - 294. Outgoing r'ship
FOUND_INto/from Premna Mollissima (Plant) Rel Props:Reference: - 295. Outgoing r'ship
FOUND_INto/from Premna Odorata (Plant) Rel Props:Reference: - 296. Outgoing r'ship
FOUND_INto/from Premna Resinosa (Plant) Rel Props:Reference: - 297. Outgoing r'ship
FOUND_INto/from Premna Serratifolia (Plant) Rel Props:Reference: - 298. Outgoing r'ship
FOUND_INto/from Premna Subscandens (Plant) Rel Props:Reference: - 299. Outgoing r'ship
FOUND_INto/from Premna Tomentosa (Plant) Rel Props:Reference: - 300. Outgoing r'ship
FOUND_INto/from Primula Viscosa (Plant) Rel Props:Reference: - 301. Outgoing r'ship
FOUND_INto/from Pristimera Indica (Plant) Rel Props:Reference: - 302. Outgoing r'ship
FOUND_INto/from Ptelea Viscosa (Plant) Rel Props:Reference: - 303. Outgoing r'ship
FOUND_INto/from Quassia Indica (Plant) Rel Props:Reference: - 304. Outgoing r'ship
FOUND_INto/from Quercus Laurifolia (Plant) Rel Props:Reference: - 305. Outgoing r'ship
FOUND_INto/from Quisqualis Indica (Plant) Rel Props:Reference: - 306. Outgoing r'ship
FOUND_INto/from Reinwardtia Indica (Plant) Rel Props:Reference: - 307. Outgoing r'ship
FOUND_INto/from Reissantia Indica (Plant) Rel Props:Reference: - 308. Outgoing r'ship
FOUND_INto/from Rhus Sylvestris (Plant) Rel Props:Reference: - 309. Outgoing r'ship
FOUND_INto/from Rorippa Indica (Plant) Rel Props:Reference: - 310. Outgoing r'ship
FOUND_INto/from Rosa Indica (Plant) Rel Props:Reference: - 311. Outgoing r'ship
FOUND_INto/from Rotala Indica (Plant) Rel Props:Reference: - 312. Outgoing r'ship
FOUND_INto/from Rothia Indica (Plant) Rel Props:Reference: - 313. Outgoing r'ship
FOUND_INto/from Sacciolepis Indica (Plant) Rel Props:Reference: - 314. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Reference: - 315. Outgoing r'ship
FOUND_INto/from Sapindus Laurifolia (Plant) Rel Props:Reference: - 316. Outgoing r'ship
FOUND_INto/from Saraca Indica (Plant) Rel Props:Reference: - 317. Outgoing r'ship
FOUND_INto/from Saracha Viscosa (Plant) Rel Props:Reference: - 318. Outgoing r'ship
FOUND_INto/from Sarcococca Coriacea (Plant) Rel Props:Source_db:npass_chem_all - 319. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Reference: - 320. Outgoing r'ship
FOUND_INto/from Sarcococca Pruniformis (Plant) Rel Props:Reference: - 321. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Reference: - 322. Outgoing r'ship
FOUND_INto/from Sarcococca Vagans (Plant) Rel Props:Reference: - 323. Outgoing r'ship
FOUND_INto/from Sarcococca Wallichii (Plant) Rel Props:Reference: - 324. Outgoing r'ship
FOUND_INto/from Scilla Indica (Plant) Rel Props:Reference: - 325. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Reference: - 326. Outgoing r'ship
FOUND_INto/from Scutia Indica (Plant) Rel Props:Reference: - 327. Outgoing r'ship
FOUND_INto/from Shirakiopsis Indica (Plant) Rel Props:Reference: - 328. Outgoing r'ship
FOUND_INto/from Silene Indica (Plant) Rel Props:Reference: - 329. Outgoing r'ship
FOUND_INto/from Sinocrassula Indica (Plant) Rel Props:Reference: - 330. Outgoing r'ship
FOUND_INto/from Stachytarpheta Indica (Plant) Rel Props:Reference: - 331. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Reference: - 332. Outgoing r'ship
FOUND_INto/from Stemodia Viscosa (Plant) Rel Props:Source_db:npass_chem_all - 333. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference: - 334. Outgoing r'ship
FOUND_INto/from Tamarix Indica (Plant) Rel Props:Reference: - 335. Outgoing r'ship
FOUND_INto/from Telosma Pallida (Plant) Rel Props:Reference: - 336. Outgoing r'ship
FOUND_INto/from Terminalia Coriacea (Plant) Rel Props:Reference: - 337. Outgoing r'ship
FOUND_INto/from Terminalia Pallida (Plant) Rel Props:Reference: - 338. Outgoing r'ship
FOUND_INto/from Tetracera Indica (Plant) Rel Props:Reference: - 339. Outgoing r'ship
FOUND_INto/from Thomandersia Laurifolia (Plant) Rel Props:Reference: - 340. Outgoing r'ship
FOUND_INto/from Thunbergia Laurifolia (Plant) Rel Props:Reference: - 341. Outgoing r'ship
FOUND_INto/from Tulipa Sylvestris (Plant) Rel Props:Reference: - 342. Outgoing r'ship
FOUND_INto/from Tylophora Indica (Plant) Rel Props:Reference: - 343. Outgoing r'ship
FOUND_INto/from Vateria Indica (Plant) Rel Props:Reference: - 344. Outgoing r'ship
FOUND_INto/from Vicoa Indica (Plant) Rel Props:Reference: - 345. Outgoing r'ship
FOUND_INto/from Viola Sylvestris (Plant) Rel Props:Reference: - 346. Outgoing r'ship
FOUND_INto/from Viscaria Viscosa (Plant) Rel Props:Reference: - 347. Outgoing r'ship
FOUND_INto/from Vitis Adnata (Plant) Rel Props:Reference: - 348. Outgoing r'ship
FOUND_INto/from Vitis Amurensis (Plant) Rel Props:Reference: - 349. Outgoing r'ship
FOUND_INto/from Vitis Araneosus (Plant) Rel Props:Reference: - 350. Outgoing r'ship
FOUND_INto/from Vitis Betulifolia (Plant) Rel Props:Reference: - 351. Outgoing r'ship
FOUND_INto/from Vitis Bifurcate (Plant) Rel Props:Reference: - 352. Outgoing r'ship
FOUND_INto/from Vitis Carnosa (Plant) Rel Props:Reference: - 353. Outgoing r'ship
FOUND_INto/from Vitis Coignetiae (Plant) Rel Props:Reference: - 354. Outgoing r'ship
FOUND_INto/from Vitis Heyneana (Plant) Rel Props:Source_db:npass_chem_all - 355. Outgoing r'ship
FOUND_INto/from Vitis Indica (Plant) Rel Props:Reference: - 356. Outgoing r'ship
FOUND_INto/from Vitis Labrusca (Plant) Rel Props:Reference: - 357. Outgoing r'ship
FOUND_INto/from Vitis Lanata (Plant) Rel Props:Reference: - 358. Outgoing r'ship
FOUND_INto/from Vitis Latifolia (Plant) Rel Props:Reference: - 359. Outgoing r'ship
FOUND_INto/from Vitis Pallida (Plant) Rel Props:Reference: - 360. Outgoing r'ship
FOUND_INto/from Vitis Pedata (Plant) Rel Props:Reference: - 361. Outgoing r'ship
FOUND_INto/from Vitis Planicaulis (Plant) Rel Props:Reference: - 362. Outgoing r'ship
FOUND_INto/from Vitis Quadrangularis (Plant) Rel Props:Reference: - 363. Outgoing r'ship
FOUND_INto/from Vitis Repens (Plant) Rel Props:Reference: - 364. Outgoing r'ship
FOUND_INto/from Vitis Rugosa (Plant) Rel Props:Reference: - 365. Outgoing r'ship
FOUND_INto/from Vitis Setosa (Plant) Rel Props:Reference: - 366. Outgoing r'ship
FOUND_INto/from Vitis Silvestris (Plant) Rel Props:Reference: - 367. Outgoing r'ship
FOUND_INto/from Vitis Tomentosa (Plant) Rel Props:Reference: - 368. Outgoing r'ship
FOUND_INto/from Vitis Trifolia (Plant) Rel Props:Reference: - 369. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference: - 370. Outgoing r'ship
FOUND_INto/from Vitis Vulpina (Plant) Rel Props:Reference: - 371. Outgoing r'ship
FOUND_INto/from Waltheria Indica (Plant) Rel Props:Reference: - 372. Outgoing r'ship
FOUND_INto/from Wikstroemia Indica (Plant) Rel Props:Reference: - 373. Outgoing r'ship
FOUND_INto/from Xyris Indica (Plant) Rel Props:Reference: - 374. Outgoing r'ship
FOUND_INto/from Zanonia Indica (Plant) Rel Props:Reference: