methyl 6-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoate
| Internal ID | dcc4e442-f9ec-4246-8e83-3f7c26145a9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 6-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoate |
| SMILES (Canonical) | CC(CCC(=C)C(C)C(=O)OC)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CC(CCC(=C)C(C)C(=O)OC)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C34H54O4/c1-21(23(3)30(36)37-10)11-12-22(2)25-15-19-34(9)27-13-14-28-31(5,6)29(38-24(4)35)17-18-32(28,7)26(27)16-20-33(25,34)8/h22-23,25,28-29H,1,11-20H2,2-10H3 |
| InChI Key | IRNLLINYJJZACX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H54O4 |
| Molecular Weight | 526.80 g/mol |
| Exact Mass | 526.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of methyl 6-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/93a22d20-83ae-11ee-b156-7936b18f3d32.jpg "2D Structure of methyl 6-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoate")
| 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 | 98.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.74% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.46% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.34% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.28% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.23% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.47% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.80% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.72% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.97% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.88% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.24% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.55% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.49% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.92% | 97.25% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.92% | 95.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.66% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.62% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.14% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.10% | 89.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.42% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.27% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.18% | 96.90% |
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 | 163065177 |
| LOTUS | LTS0219704 |
| wikiData | Q104169047 |