2-Methyl-4-oxo-6-(3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hexanoic acid
| Internal ID | 83295c95-fd89-42ed-a177-48b8fe12269b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 11-oxosteroids |
| IUPAC Name | 2-methyl-4-oxo-6-(3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hexanoic acid |
| SMILES (Canonical) | CC(CC(=O)CCC1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O)C(=O)O |
| SMILES (Isomeric) | CC(CC(=O)CCC1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O)C(=O)O |
| InChI | InChI=1S/C29H44O7/c1-15(25(35)36)11-17(30)8-7-16-12-22(34)29(6)24-18(31)13-20-26(2,3)21(33)9-10-27(20,4)23(24)19(32)14-28(16,29)5/h15-16,18,20-22,31,33-34H,7-14H2,1-6H3,(H,35,36) |
| InChI Key | LJZQIADPDIJWDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O7 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-4-oxo-6-(3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/30163450-8530-11ee-84f1-7fe39d342765.jpg "2D Structure of 2-Methyl-4-oxo-6-(3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hexanoic 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.95% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 90.84% | 88.84% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.29% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.73% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.80% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.78% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.65% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.83% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.28% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.21% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.95% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.86% | 99.23% |
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.
| Gynostemma pentaphyllum |
| Panax ginseng |
| Panax japonicus |
| Panax notoginseng |
| Panax pseudoginseng |
| Panax quinquefolius |
| Panax trifolius |
| Panax vietnamensis |
| PubChem | 162848930 |
| LOTUS | LTS0165554 |
| wikiData | Q105277452 |