6-(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-methylhept-2-enoic acid
| Internal ID | 2cdafadc-e506-4c2a-873c-e5bc639becc6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(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-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C |
| SMILES (Isomeric) | CC(CCC=C(C)C(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C |
| InChI | InChI=1S/C30H44O6/c1-16(9-8-10-17(2)26(35)36)18-13-23(34)30(7)25-19(31)14-21-27(3,4)22(33)11-12-28(21,5)24(25)20(32)15-29(18,30)6/h10,16,18-19,21-22,31,33H,8-9,11-15H2,1-7H3,(H,35,36) |
| InChI Key | NJZMSAAKSXZIEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of 6-(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-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cad24e20-8462-11ee-a125-9d6fa581cf8b.jpg "2D Structure of 6-(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-methylhept-2-enoic 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 | 96.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.87% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.45% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.88% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.79% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.25% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.40% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.41% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.13% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.83% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.46% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.25% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.85% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.79% | 97.79% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.65% | 95.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.90% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.52% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.73% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.21% | 93.00% |
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 | 162873108 |
| LOTUS | LTS0078300 |
| wikiData | Q104172576 |