(6R)-6-[(5R,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | f4606684-5056-410a-97a0-733b251f6ed5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (6R)-6-[(5R,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O |
| SMILES (Isomeric) | C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O |
| InChI | InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16?,18-,19-,21+,23+,28+,29-,30+/m1/s1 |
| InChI Key | DYOKDAQBNHPJFD-HMOSSSIVSA-N |
| Popularity | 65 references in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(5R,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6aa81510-857e-11ee-ba13-bdbd2444299e.jpg "2D Structure of (6R)-6-[(5R,7R,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-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 |
|---|---|---|---|---|---|
| CHEMBL1825 | P01375 | TNF-alpha |
8.53 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.71% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 87.98% | 88.84% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.61% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.64% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.36% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.07% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.61% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.54% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.12% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.90% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.69% | 98.03% |
| CHEMBL5028 | O14672 | ADAM10 | 81.63% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.52% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.51% | 93.04% |
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 | 101167852 |
| LOTUS | LTS0026204 |
| wikiData | Q77508421 |