(1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,22R)-9,10,22-trihydroxy-19-[(5R)-5-hydroxy-2,5-dihydrofuran-3-yl]-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-23-ene-14-carbaldehyde
| Internal ID | 71347d8b-5620-4184-bc02-b7c89530d185 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids |
| IUPAC Name | (1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,22R)-9,10,22-trihydroxy-19-[(5R)-5-hydroxy-2,5-dihydrofuran-3-yl]-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-23-ene-14-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h4,10,14-15,17-19,21-25,31-34H,3,5-9,11-13H2,1-2H3/t15-,17-,18+,19-,21+,22+,23+,24+,25-,26+,27+,28-,29-/m0/s1 |
| InChI Key | XJFZJOVVIIPPEQ-IWVLFTDVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H40O9 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,22R)-9,10,22-trihydroxy-19-[(5R)-5-hydroxy-2,5-dihydrofuran-3-yl]-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-23-ene-14-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/202b1ea0-8622-11ee-8060-2973c889401f.jpg "2D Structure of (1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,22R)-9,10,22-trihydroxy-19-[(5R)-5-hydroxy-2,5-dihydrofuran-3-yl]-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-23-ene-14-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.88% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.06% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.27% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.69% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.04% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.76% | 93.40% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.59% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.48% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.16% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.51% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.41% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.38% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.19% | 96.43% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.93% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.22% | 99.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.67% | 90.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.65% | 97.28% |
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.
| Asclepias humistrata |
| PubChem | 162968684 |
| LOTUS | LTS0115424 |
| wikiData | Q105328921 |