(2R,3R,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid
| Internal ID | da416ccc-8987-4991-83ed-ddf16f26d7a5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3R,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)C(C)C(C)C(=O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CCC(C4(C)C)OC(=O)CC(=O)O)C)O)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)[C@H](C)[C@@H](C)C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)CC(=O)O)C)O)C)C |
| InChI | InChI=1S/C34H52O8/c1-18(15-24(35)19(2)20(3)30(40)41)21-11-14-33(7)22-9-10-25-31(4,5)27(42-29(39)17-28(37)38)12-13-32(25,6)23(22)16-26(36)34(21,33)8/h18-21,25-27,36H,9-17H2,1-8H3,(H,37,38)(H,40,41)/t18-,19-,20-,21-,25+,26-,27-,32-,33+,34+/m1/s1 |
| InChI Key | TVQUBLZAXIBVSC-FEPPMAMYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52O8 |
| Molecular Weight | 588.80 g/mol |
| Exact Mass | 588.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (2R,3R,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c013d430-8675-11ee-98ff-19426e4a0730.jpg "2D Structure of (2R,3R,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethyl-4-oxoheptanoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.71% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.89% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.97% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.85% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.79% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.78% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.08% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.88% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.35% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.96% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.81% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.69% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.61% | 89.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.39% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.25% | 94.45% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 80.18% | 95.42% |
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.
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| There are no matching plants. |
| PubChem | 162847888 |
| LOTUS | LTS0128677 |
| wikiData | Q105265498 |