(2R,6S)-6-[(3S,5R,7S,10S,12S,13R,14R,17S)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | 0fddc93b-443c-4cf3-9047-7deb1ea54f60 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,6S)-6-[(3S,5R,7S,10S,12S,13R,14R,17S)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C |
| InChI | InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19-22,27,35-36H,9-14H2,1-8H3,(H,39,40)/t15-,16+,19-,20-,21-,22-,27+,30-,31-,32-/m0/s1 |
| InChI Key | OEHYQHPDUCRLMW-HZTHLXBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O9 |
| Molecular Weight | 574.70 g/mol |
| Exact Mass | 574.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (2R,6S)-6-[(3S,5R,7S,10S,12S,13R,14R,17S)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e917d1a0-83ee-11ee-95e9-015422ca7a5e.jpg "2D Structure of (2R,6S)-6-[(3S,5R,7S,10S,12S,13R,14R,17S)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.86% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.52% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.07% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.90% | 96.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.25% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.91% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.79% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.34% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.48% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.59% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.01% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.42% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.90% | 92.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.55% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.09% | 97.50% |
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.
| There are no matching plants. |
| PubChem | 162912266 |
| LOTUS | LTS0072554 |
| wikiData | Q105190286 |