2-[2-[[4,7-Dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 93fac908-68ce-4e5e-a49d-3a933503c3f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 2-[2-[[4,7-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H80O17/c1-20-30(52)33(55)35(57)39(60-20)63-37-31(53)24(51)19-59-41(37)62-28-13-15-45(7)27-11-10-26-44(6)14-12-21(43(4,5)64-40-36(58)34(56)32(54)25(18-48)61-40)29(44)22(49)16-46(26,8)47(27,9)17-23(50)38(45)42(28,2)3/h20-41,48-58H,10-19H2,1-9H3 |
| InChI Key | PDYIYMDSEUXDKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H80O17 |
| Molecular Weight | 917.10 g/mol |
| Exact Mass | 916.53955108 g/mol |
| Topological Polar Surface Area (TPSA) | 278.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[4,7-Dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/3c0474e0-8575-11ee-9907-4fe30fcb0099.jpg "2D Structure of 2-[2-[[4,7-Dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-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 | 98.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.85% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.31% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.09% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.32% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.28% | 92.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.80% | 97.36% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.51% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.26% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.52% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 86.39% | 97.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.12% | 89.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 84.77% | 87.16% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.30% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.08% | 100.00% |
| CHEMBL3589 | P55263 | Adenosine kinase | 84.05% | 98.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.01% | 96.77% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.06% | 95.83% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.97% | 91.24% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.99% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.97% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.89% | 100.00% |
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.
| Glinus lotoides |
| PubChem | 73804550 |
| LOTUS | LTS0055137 |
| wikiData | Q105206824 |