[(3S,5S,6R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
| Internal ID | 2337d003-0507-4819-b119-3a817b9449f6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | [(3S,5S,6R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,15,18-23,25-28,33,36-40H,6-14H2,1-3H3/t18-,19+,20+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1 |
| InChI Key | AJWHYKIELSGYKN-XJAPQBJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O12 |
| Molecular Weight | 622.70 g/mol |
| Exact Mass | 622.29892690 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,6R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/49e05bd0-86e8-11ee-96a6-0998ea41376b.jpg "2D Structure of [(3S,5S,6R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate")
| 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 | 98.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.61% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.50% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.25% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.67% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.22% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.39% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.99% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.30% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.57% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.63% | 95.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.28% | 92.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.74% | 89.67% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.42% | 94.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.25% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.82% | 97.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.14% | 90.00% |
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.
To see more specific details click the taxa you are interested in.
| Drimia maritima |
| PubChem | 101101714 |
| LOTUS | LTS0135567 |
| wikiData | Q104913420 |