(1S,2R,2'S,4S,6S,7S,8R,9S,12S,13R,16S)-2'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',16-diol
| Internal ID | a269c456-e216-47bb-adb0-518561bdc38e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1S,2R,2'S,4S,6S,7S,8R,9S,12S,13R,16S)-2'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',16-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O5/c1-16-23-22(31-27(16)10-4-9-26(30,15-28)32-27)14-21-19-6-5-17-13-18(29)7-11-24(17,2)20(19)8-12-25(21,23)3/h5,16,18-23,28-30H,4,6-15H2,1-3H3/t16-,18-,19+,20-,21+,22-,23-,24-,25-,26-,27-/m0/s1 |
| InChI Key | YYHKEZLLHMMPDQ-QCKYGXJNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O5 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (1S,2R,2'S,4S,6S,7S,8R,9S,12S,13R,16S)-2'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',16-diol](https://plantaedb.com/storage/docs/compounds/2023/11/eec8a690-8438-11ee-a342-c11dbf544da9.jpg "2D Structure of (1S,2R,2'S,4S,6S,7S,8R,9S,12S,13R,16S)-2'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',16-diol")
| 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 | 97.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.83% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.04% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.78% | 86.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.67% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.56% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.69% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.41% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.95% | 95.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.20% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.06% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.81% | 97.25% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.31% | 97.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.02% | 89.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.83% | 98.46% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.59% | 86.33% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.09% | 98.35% |
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.
| Tacca leontopetaloides |
| PubChem | 162844287 |
| LOTUS | LTS0080180 |
| wikiData | Q105368627 |