2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 27849fa8-037d-4cae-b90b-80ed79edf725 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)C)C)C)O)O |
| SMILES (Isomeric) | CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)O)C)C)C)O)O |
| InChI | InChI=1S/C36H62O10/c1-18(2)21(38)12-16-35(7,44)20-11-14-33(5)19(20)9-10-24-34(33,6)15-13-23-32(3,4)30(28(42)29(43)36(23,24)8)46-31-27(41)26(40)25(39)22(17-37)45-31/h19-31,37-44H,1,9-17H2,2-8H3 |
| InChI Key | MFYBZVKJMFAPNF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H62O10 |
| Molecular Weight | 654.90 g/mol |
| Exact Mass | 654.43429817 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/44d625b0-863f-11ee-b738-f702180aea6e.jpg "2D Structure of 2-[[17-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)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 | 99.48% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.90% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.01% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.34% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.78% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.27% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.10% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.09% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.95% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.39% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.13% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.12% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.01% | 94.73% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.60% | 91.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.40% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.13% | 93.04% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.00% | 92.97% |
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.
| Rhoiptelea chiliantha |
| PubChem | 85237398 |
| LOTUS | LTS0209336 |
| wikiData | Q105163099 |