(1S,3R,8S,9S,10R,11R,13S,14S,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-1,11-dihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
| Internal ID | 892350cf-c020-4f17-ad82-f395a284703f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | (1S,3R,8S,9S,10R,11R,13S,14S,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-1,11-dihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O6/c1-16(2)17(3)7-8-18(4)23-11-12-24-22-10-9-20-13-21(36-19(5)31)14-26(33)29(20,6)27(22)25(32)15-30(23,24)28(34)35/h9,16-18,21-27,32-33H,7-8,10-15H2,1-6H3,(H,34,35)/t17-,18+,21+,22-,23+,24-,25+,26-,27+,29+,30-/m0/s1 |
| InChI Key | ZDNSFFRUUNTBHI-BZFUSTCPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-1,11-dihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c23bf570-8537-11ee-bc4e-f5d5f984015b.jpg "2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-3-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-1,11-dihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.89% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.81% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.20% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.42% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.68% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.32% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.56% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.46% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.33% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.01% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.27% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.78% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.77% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.22% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.22% | 94.97% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.04% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.95% | 100.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.03% | 97.53% |
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 | 11443508 |
| LOTUS | LTS0180788 |
| wikiData | Q105372467 |