[(3R,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21-hydroxy-22-methoxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]oxan-3-yl] acetate
| Internal ID | 4a658033-12a7-4a63-aaf5-365443497134 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(3R,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21-hydroxy-22-methoxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]oxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H60O10/c1-19-26-21(47-38(43-9)29(19)48-33(5,6)31(38)42)16-35(8)24-11-10-23-32(3,4)25(12-13-36(23)18-37(24,36)15-14-34(26,35)7)46-30-28(41)27(40)22(17-44-30)45-20(2)39/h19,21-31,40-42H,10-18H2,1-9H3/t19-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31+,34+,35-,36+,37-,38-/m0/s1 |
| InChI Key | OVVRMDFFKJNAAO-AJFHBVBFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H60O10 |
| Molecular Weight | 676.90 g/mol |
| Exact Mass | 676.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [(3R,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21-hydroxy-22-methoxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9f2c0a30-856d-11ee-9cfd-a3b4856dca80.jpg "2D Structure of [(3R,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21-hydroxy-22-methoxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]oxan-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.09% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.51% | 96.77% |
| CHEMBL204 | P00734 | Thrombin | 91.11% | 96.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.92% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.59% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.48% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.13% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.08% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.51% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.73% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.70% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.26% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.04% | 97.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.08% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.61% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.30% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.31% | 97.14% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.11% | 97.31% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.07% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.93% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.90% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.11% | 94.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.10% | 97.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.21% | 99.17% |
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.
| Actaea vaginata |
| PubChem | 163046010 |
| LOTUS | LTS0022515 |
| wikiData | Q105201443 |