[(5S,8S,9R,10S,14R,15S,20S)-8-[(S)-acetyloxy(furan-3-yl)methyl]-12-hydroxy-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-propanoyloxy-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-13-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | a9a8806d-722b-4009-b877-a6d01cc52f69 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | [(5S,8S,9R,10S,14R,15S,20S)-8-[(S)-acetyloxy(furan-3-yl)methyl]-12-hydroxy-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-propanoyloxy-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-13-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H48O16/c1-9-24(41)50-29-38(45)28(51-30(44)33(6)19(2)52-33)32(5)17-37(38)35(18-48-26(43)14-22(32)35)36-12-11-31(4,27(49-20(3)40)21-10-13-47-16-21)23(15-25(42)46-8)39(29,36)55-34(7,53-36)54-37/h10,13,16,19,22-23,27-29,45H,9,11-12,14-15,17-18H2,1-8H3/t19-,22+,23-,27-,28?,29?,31+,32-,33+,34?,35+,36+,37?,38?,39+/m1/s1 |
| InChI Key | PSIAPSWMYWLEHN-WHFYOHRDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H48O16 |
| Molecular Weight | 772.80 g/mol |
| Exact Mass | 772.29423544 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(5S,8S,9R,10S,14R,15S,20S)-8-[(S)-acetyloxy(furan-3-yl)methyl]-12-hydroxy-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-propanoyloxy-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-13-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/be35b340-8434-11ee-892d-3f3ef21e17df.jpg "2D Structure of [(5S,8S,9R,10S,14R,15S,20S)-8-[(S)-acetyloxy(furan-3-yl)methyl]-12-hydroxy-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-11-propanoyloxy-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-13-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.72% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.67% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.43% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 97.29% | 96.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.38% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.07% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.90% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.74% | 95.71% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.96% | 95.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.66% | 85.30% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 86.80% | 95.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.12% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.11% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.00% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.50% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.72% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.61% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.27% | 90.17% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.84% | 89.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.78% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.74% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.02% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.01% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.46% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.69% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.78% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.69% | 97.28% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.68% | 91.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.50% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.10% | 92.62% |
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.
| Swietenia macrophylla |
| PubChem | 101486445 |
| LOTUS | LTS0083941 |
| wikiData | Q105214190 |