Ursonic Acid
PubChem CID: 9890209
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| Compound Synonyms | Ursonic acid, 6246-46-4, 3-Oxours-12-en-28-oic acid, 3-Oxo-urs-12-en-28-oic acid, (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, CHEMBL487887, (5beta)-3-oxours-12-en-28-oic acid, 3-Oxo-12-ursen-28-oic acid, Ursonate, Ursonic acid?, MFCD09752413, SCHEMBL454577, CHEBI:172011, HMS3885G12, GAA24646, HY-N1486, BDBM50245647, MSK182777, s3902, AKOS016009365, CCG-269282, CS-5796, DS-5490, AC-33970, DA-78801, O0508, F16164, (1S,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, (1S,2R,4aS,6aS,6bR,8aR,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,7,8,8a,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid, 1,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate, 3-Oxo-12-ursen-28-oic acid (Ursonic acid)3-Oxo-urs-12-en-28-oic acid, (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, B8F |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))))))))C=O)O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P11511, P00489, Q9YQ12, n.a., P07339, F1MN93 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUCRYNWJQNHDJH-OADIDDRXSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.187 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.153 |
| Synonyms | ursonic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=O, CC=C(C)C |
| Compound Name | Ursonic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.0220090000000015 |
| Inchi | InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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FOUND_INto/from Parmelia Perforata (Plant) Rel Props:Reference: - 181. Outgoing r'ship
FOUND_INto/from Parmelia Perlata (Plant) Rel Props:Reference: - 182. Outgoing r'ship
FOUND_INto/from Portulaca Grandiflora (Plant) Rel Props:Reference: - 183. Outgoing r'ship
FOUND_INto/from Portulaca Guadrifida (Plant) Rel Props:Reference: - 184. Outgoing r'ship
FOUND_INto/from Portulaca Obracea (Plant) Rel Props:Reference: - 185. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Reference: - 186. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 187. Outgoing r'ship
FOUND_INto/from Portulaca Quadrifida (Plant) Rel Props:Reference: - 188. Outgoing r'ship
FOUND_INto/from Portulaca Tuberosa (Plant) Rel Props:Reference: - 189. Outgoing r'ship
FOUND_INto/from Pteris Altissima (Plant) Rel Props:Reference: - 190. Outgoing r'ship
FOUND_INto/from Pteris Aquilina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 191. Outgoing r'ship
FOUND_INto/from Pteris Australis (Plant) Rel Props:Reference: - 192. Outgoing r'ship
FOUND_INto/from Pteris Bella (Plant) Rel Props:Reference: - 193. Outgoing r'ship
FOUND_INto/from Pteris Biaurita (Plant) Rel Props:Reference: - 194. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Reference: - 195. Outgoing r'ship
FOUND_INto/from Pteris Dactylina (Plant) Rel Props:Reference: - 196. Outgoing r'ship
FOUND_INto/from Pteris Ensiformis (Plant) Rel Props:Reference: - 197. Outgoing r'ship
FOUND_INto/from Pteris Fauriei (Plant) Rel Props:Reference: - 198. Outgoing r'ship
FOUND_INto/from Pteris Glauca (Plant) Rel Props:Reference: - 199. Outgoing r'ship
FOUND_INto/from Pteris Inaequalis (Plant) Rel Props:Reference: - 200. Outgoing r'ship
FOUND_INto/from Pteris Japonica (Plant) Rel Props:Reference: - 201. Outgoing r'ship
FOUND_INto/from Pteris Kiuschiuensis (Plant) Rel Props:Reference: - 202. Outgoing r'ship
FOUND_INto/from Pteris Linearis (Plant) Rel Props:Reference: - 203. Outgoing r'ship
FOUND_INto/from Pteris Longipes (Plant) Rel Props:Reference: - 204. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Reference: - 205. Outgoing r'ship
FOUND_INto/from Pteris Pacifica (Plant) Rel Props:Reference: - 206. Outgoing r'ship
FOUND_INto/from Pteris Pedata (Plant) Rel Props:Reference: - 207. Outgoing r'ship
FOUND_INto/from Pteris Plumbea (Plant) Rel Props:Reference: - 208. Outgoing r'ship
FOUND_INto/from Pteris Prolifera (Plant) Rel Props:Reference: - 209. Outgoing r'ship
FOUND_INto/from Pteris Radiata (Plant) Rel Props:Reference: - 210. Outgoing r'ship
FOUND_INto/from Pteris Semipinnata (Plant) Rel Props:Reference: - 211. Outgoing r'ship
FOUND_INto/from Pteris Spinulosa (Plant) Rel Props:Reference: - 212. Outgoing r'ship
FOUND_INto/from Pteris Vitata (Plant) Rel Props:Reference: - 213. Outgoing r'ship
FOUND_INto/from Pteris Vittata (Plant) Rel Props:Reference: - 214. Outgoing r'ship
FOUND_INto/from Pteris Wallichiana (Plant) Rel Props:Reference: - 215. Outgoing r'ship
FOUND_INto/from Quercus Ilex (Plant) Rel Props:Reference: - 216. Outgoing r'ship
FOUND_INto/from Rubus Ulmifolius (Plant) Rel Props:Reference:ISBN:9788185042084 - 217. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9789327275590 - 218. Outgoing r'ship
FOUND_INto/from Vepris Pilosa (Plant) Rel Props:Reference: - 219. Outgoing r'ship
FOUND_INto/from Vigna Pilosa (Plant) Rel Props:Reference: - 220. Outgoing r'ship
FOUND_INto/from Viola Pilosa (Plant) Rel Props:Reference: - 221. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients - 222. Outgoing r'ship
FOUND_INto/from Zizyphus Abyssinica (Plant) Rel Props:Reference: - 223. Outgoing r'ship
FOUND_INto/from Zizyphus Glabrata (Plant) Rel Props:Reference: - 224. Outgoing r'ship
FOUND_INto/from Zizyphus Mauritiana (Plant) Rel Props:Reference: - 225. Outgoing r'ship
FOUND_INto/from Zizyphus Mucronata (Plant) Rel Props:Reference: - 226. Outgoing r'ship
FOUND_INto/from Zizyphus Nummularia (Plant) Rel Props:Reference: - 227. Outgoing r'ship
FOUND_INto/from Zizyphus Oenoplia (Plant) Rel Props:Reference: - 228. Outgoing r'ship
FOUND_INto/from Zizyphus Rugosa (Plant) Rel Props:Reference: - 229. Outgoing r'ship
FOUND_INto/from Zizyphus Vulgaris (Plant) Rel Props:Reference: