17-Hydroxy-2,3',4',8,10,14,18-heptamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-furan]-18-carbaldehyde
| Internal ID | 99d4f0d2-438f-4091-9d96-c20d8ec7fe72 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 17-hydroxy-2,3',4',8,10,14,18-heptamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-furan]-18-carbaldehyde |
| SMILES (Canonical) | CC1CC2(C(=C(C(=O)O2)C)C)OC3C1C4(CCC5=C(C4(C3)C)CCC6C5(CCC(C6(C)C=O)O)C)C |
| SMILES (Isomeric) | CC1CC2(C(=C(C(=O)O2)C)C)OC3C1C4(CCC5=C(C4(C3)C)CCC6C5(CCC(C6(C)C=O)O)C)C |
| InChI | InChI=1S/C31H44O5/c1-17-14-31(19(3)18(2)26(34)36-31)35-22-15-30(7)21-8-9-23-27(4,12-11-24(33)28(23,5)16-32)20(21)10-13-29(30,6)25(17)22/h16-17,22-25,33H,8-15H2,1-7H3 |
| InChI Key | AIIFPMZCMGTNMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O5 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of 17-Hydroxy-2,3',4',8,10,14,18-heptamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-furan]-18-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/53148580-8564-11ee-80fb-f1d635154df8.jpg "2D Structure of 17-Hydroxy-2,3',4',8,10,14,18-heptamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-furan]-18-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 97.41% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.42% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.72% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.06% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.92% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.61% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.15% | 85.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.97% | 95.38% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.68% | 92.98% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.57% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.32% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.52% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.44% | 93.40% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.66% | 97.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.75% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.45% | 96.43% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.62% | 94.78% |
| CHEMBL5028 | O14672 | ADAM10 | 80.61% | 97.50% |
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 | 162971929 |
| LOTUS | LTS0212201 |
| wikiData | Q103816147 |