17-[7-[3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
| Internal ID | f4cfb653-15a2-4e83-8ce7-11dd3dd65d8e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-[7-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol |
| SMILES (Canonical) | CC(COC1C(C(C(CO1)O)O)OC2C(C(C(CO2)O)O)OC)C(C)C=CC(C)C3CC(C4C3(CCC5C4(CC(C6C5(CCC(C6O)O)C)O)O)C)O |
| SMILES (Isomeric) | CC(COC1C(C(C(CO1)O)O)OC2C(C(C(CO2)O)O)OC)C(C)C=CC(C)C3CC(C4C3(CCC5C4(CC(C6C5(CCC(C6O)O)C)O)O)C)O |
| InChI | InChI=1S/C39H66O14/c1-18(20(3)15-50-35-33(31(47)26(44)16-51-35)53-36-32(49-6)30(46)25(43)17-52-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(45)28(38)24(42)14-39(27,34)48/h7-8,18-36,40-48H,9-17H2,1-6H3 |
| InChI Key | XCIMMEILEFDKKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H66O14 |
| Molecular Weight | 758.90 g/mol |
| Exact Mass | 758.44525677 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of 17-[7-[3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/e412f160-8641-11ee-b26b-b75d9335585a.jpg "2D Structure of 17-[7-[3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.74% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.46% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 98.21% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.64% | 95.58% |
| CHEMBL240 | Q12809 | HERG | 94.17% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.17% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.61% | 98.95% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.19% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.80% | 97.14% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 88.21% | 88.81% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.96% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.37% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.71% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.43% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.78% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.68% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.48% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.48% | 94.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.60% | 97.28% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.86% | 96.25% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.12% | 99.35% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.02% | 92.86% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.93% | 95.17% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.91% | 87.16% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.87% | 97.93% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 82.75% | 83.65% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.84% | 99.18% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.40% | 98.75% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.39% | 95.36% |
| CHEMBL251 | P29274 | Adenosine A2a receptor | 80.38% | 94.40% |
| CHEMBL5028 | O14672 | ADAM10 | 80.35% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.35% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.26% | 92.62% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.18% | 95.00% |
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.
| Aster tataricus |
| PubChem | 73821816 |
| LOTUS | LTS0228771 |
| wikiData | Q105325159 |