14-Hydroxy-17-(hydroxymethyl)-3',4',11,21-tetramethylspiro[5-oxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicosa-8,17-diene-15,5'-furan]-2',10,16-trione
| Internal ID | 98dfff4c-43cf-41ea-921c-53bf0708cc7e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 14-hydroxy-17-(hydroxymethyl)-3',4',11,21-tetramethylspiro[5-oxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicosa-8,17-diene-15,5'-furan]-2',10,16-trione |
| SMILES (Canonical) | CC1=C(C2(C(=O)C(=C3CCC4C3(C2(CC5C4CC6C7(C5(C(=O)C=CC7)C)O6)O)C)CO)OC1=O)C |
| SMILES (Isomeric) | CC1=C(C2(C(=O)C(=C3CCC4C3(C2(CC5C4CC6C7(C5(C(=O)C=CC7)C)O6)O)C)CO)OC1=O)C |
| InChI | InChI=1S/C28H32O7/c1-13-14(2)28(35-23(13)32)22(31)16(12-29)18-8-7-17-15-10-21-26(34-21)9-5-6-20(30)25(26,4)19(15)11-27(28,33)24(17,18)3/h5-6,15,17,19,21,29,33H,7-12H2,1-4H3 |
| InChI Key | SBNWCYKGUDBJMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O7 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of 14-Hydroxy-17-(hydroxymethyl)-3',4',11,21-tetramethylspiro[5-oxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicosa-8,17-diene-15,5'-furan]-2',10,16-trione](https://plantaedb.com/storage/docs/compounds/2023/11/054c7430-8595-11ee-9321-2f445efa1c62.jpg "2D Structure of 14-Hydroxy-17-(hydroxymethyl)-3',4',11,21-tetramethylspiro[5-oxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicosa-8,17-diene-15,5'-furan]-2',10,16-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.98% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.64% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.34% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.73% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.05% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.99% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.04% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.04% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.03% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.68% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.11% | 94.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.09% | 97.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.70% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.44% | 92.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.34% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
| CHEMBL204 | P00734 | Thrombin | 80.66% | 96.01% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.62% | 96.43% |
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.
| Jaborosa runcinata |
| PubChem | 85191725 |
| LOTUS | LTS0070789 |
| wikiData | Q105249572 |