[6-[[17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | 4df32798-bc7f-49ab-82e3-08275fee9b02 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [6-[[17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2C(C(C3(C4CCC5C(CCC5(C4(CCC3C2(C)C)C)C)C(C)(CC=CC(C)(C)OO)O)C)O)O)O)O)O |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2C(C(C3(C4CCC5C(CCC5(C4(CCC3C2(C)C)C)C)C(C)(CC=CC(C)(C)OO)O)C)O)O)O)O)O |
| InChI | InChI=1S/C38H64O12/c1-20(39)47-19-23-26(40)27(41)28(42)32(48-23)49-31-29(43)30(44)38(9)24(34(31,4)5)14-18-36(7)25(38)12-11-21-22(13-17-35(21,36)6)37(8,45)16-10-15-33(2,3)50-46/h10,15,21-32,40-46H,11-14,16-19H2,1-9H3 |
| InChI Key | AFPRGWMHYAOKFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H64O12 |
| Molecular Weight | 712.90 g/mol |
| Exact Mass | 712.43977747 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [6-[[17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/804b18a0-86ad-11ee-9940-735e73b758e5.jpg "2D Structure of [6-[[17-(6-hydroperoxy-2-hydroxy-6-methylhept-4-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]-3,4,5-trihydroxyoxan-2-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.29% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.11% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.55% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.98% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.10% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.96% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.52% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.00% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.83% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.49% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 83.11% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.33% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.25% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.76% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.92% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
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 | 85184453 |
| LOTUS | LTS0209094 |
| wikiData | Q104911401 |