(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,4R,5R,10R,13R,14R,17R)-4-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
| Internal ID | f799cbc3-fbcd-49d7-8cf7-fb6e36d11ba5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,4R,5R,10R,13R,14R,17R)-4-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H62O8/c1-21(9-10-22(2)33(3,4)43)23-13-17-37(8)25-11-12-27-34(5,24(25)14-18-36(23,37)7)16-15-28(35(27,6)20-39)45-32-31(42)30(41)29(40)26(19-38)44-32/h21,23,26-32,38-43H,2,9-20H2,1,3-8H3/t21-,23-,26-,27-,28+,29-,30+,31-,32+,34+,35+,36-,37+/m1/s1 |
| InChI Key | BQSKVEDRDUPKAI-ZZYPIIGCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H62O8 |
| Molecular Weight | 634.90 g/mol |
| Exact Mass | 634.44446893 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,4R,5R,10R,13R,14R,17R)-4-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fbbd6430-862b-11ee-900e-8baeaf124cfd.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,4R,5R,10R,13R,14R,17R)-4-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol")
| 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 | 98.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.96% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.28% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.04% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.04% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.55% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.07% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.01% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.82% | 98.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.35% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.09% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.94% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.02% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.34% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.03% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.97% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.75% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.20% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.14% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.20% | 86.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.95% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.69% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.38% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.10% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.04% | 82.50% |
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.
| Silybum marianum |
| PubChem | 162822179 |
| LOTUS | LTS0135940 |
| wikiData | Q104944552 |