(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methyl-5-methylideneheptan-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 | aba5ae65-3509-421e-bb4d-a30be5c5501a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methyl-5-methylideneheptan-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) | |
| SMILES (Isomeric) | |
| 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/h19-36,40-48H,1,7-17H2,2-6H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+/m1/s1 |
| InChI Key | MXKSWBGGFMZJOH-VLUOBPQCSA-N |
| Popularity | 2 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 | 0.80 |
| There are no found synonyms. |
![2D Structure of (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methyl-5-methylideneheptan-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/b1104800-849a-11ee-9074-71bfdf2fee10.jpg "2D Structure of (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methyl-5-methylideneheptan-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 | 99.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.73% | 83.82% |
| CHEMBL240 | Q12809 | HERG | 96.47% | 89.76% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 95.45% | 87.16% |
| CHEMBL233 | P35372 | Mu opioid receptor | 95.44% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.99% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.95% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.08% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.93% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.55% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.06% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.72% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.44% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.35% | 96.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.63% | 95.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.28% | 98.10% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.88% | 96.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.40% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.25% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.51% | 93.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.44% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.89% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.39% | 95.36% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.33% | 96.47% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 86.01% | 91.23% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.57% | 92.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.36% | 92.88% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.59% | 92.78% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.35% | 92.98% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.11% | 97.28% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.10% | 97.79% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 83.64% | 88.81% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.18% | 94.97% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.03% | 96.43% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.93% | 100.00% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 82.89% | 91.83% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.52% | 90.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.42% | 85.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.92% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.70% | 100.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.05% | 92.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.00% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.96% | 95.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.92% | 92.86% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.80% | 95.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.56% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.55% | 91.19% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.28% | 91.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.20% | 99.35% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.03% | 85.31% |
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.
| Eurybia conspicua |
| PubChem | 162920952 |
| LOTUS | LTS0234963 |
| wikiData | Q105174291 |