3-[(3R,5S,9S,10S,12R,14R,15S,18R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1,19-dien-19-yl]-2H-furan-5-one
| Internal ID | 375199d3-6fa5-4403-b7fb-edc2301807a2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 14-hydroxysteroids |
| IUPAC Name | 3-[(3R,5S,9S,10S,12R,14R,15S,18R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1,19-dien-19-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC12CCC3C(C1(CC=C2C4=CC(=O)OC4)O)CCC5=CC6C(CC35C)OC7(C(CCOC7O6)OC)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@]1(CC=C2C4=CC(=O)OC4)O)CCC5=C[C@@H]6[C@@H](C[C@]35C)O[C@]7([C@H](CCO[C@H]7O6)OC)O |
| InChI | InChI=1S/C29H38O8/c1-26-14-22-21(36-25-29(32,37-22)23(33-3)8-11-34-25)13-17(26)4-5-20-19(26)6-9-27(2)18(7-10-28(20,27)31)16-12-24(30)35-15-16/h7,12-13,19-23,25,31-32H,4-6,8-11,14-15H2,1-3H3/t19-,20+,21+,22+,23-,25-,26-,27+,28-,29-/m0/s1 |
| InChI Key | HYPZYWNDRKIHOH-UNHSCOITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O8 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 3-[(3R,5S,9S,10S,12R,14R,15S,18R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1,19-dien-19-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/5e0b7420-8666-11ee-824f-83f16efcfbd8.jpg "2D Structure of 3-[(3R,5S,9S,10S,12R,14R,15S,18R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-1,19-dien-19-yl]-2H-furan-5-one")
| 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 | 97.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.79% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.92% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.25% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.03% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.65% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.57% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.96% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.78% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.68% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.46% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.33% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.39% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.84% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.82% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.55% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.31% | 94.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.21% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162908755 |
| LOTUS | LTS0072917 |
| wikiData | Q105035415 |