3-[[12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
| Internal ID | 7dbeb817-1c00-411c-89fa-5a1685821c21 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[[12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC(=O)CC(=O)O)C)C)OC(=O)C)C)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC(=O)CC(=O)O)C)C)OC(=O)C)C)O)C |
| InChI | InChI=1S/C35H56O7/c1-21(2)11-10-15-35(9,40)23-12-17-34(8)30(23)24(41-22(3)36)19-26-32(6)16-14-27(42-29(39)20-28(37)38)31(4,5)25(32)13-18-33(26,34)7/h11,23-27,30,40H,10,12-20H2,1-9H3,(H,37,38) |
| InChI Key | FYODXPUPZMUKOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O7 |
| Molecular Weight | 588.80 g/mol |
| Exact Mass | 588.40260412 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of 3-[[12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/af55cbc0-8651-11ee-bec9-6f1a14f027f5.jpg "2D Structure of 3-[[12-acetyloxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.80% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.56% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 87.53% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.79% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.75% | 94.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.72% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.33% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.12% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.99% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.78% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.25% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.94% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.70% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.27% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.75% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.22% | 93.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.19% | 82.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.10% | 94.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.99% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.81% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.77% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.30% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.72% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.61% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.18% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.39% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Betula pendula subsp. mandshurica |
| PubChem | 73041937 |
| LOTUS | LTS0083373 |
| wikiData | Q105004611 |