2-[4,5-Dihydroxy-2-[[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropan-2-yl]-7-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 31d035a1-8f45-4b9b-8f10-f94c3453f072 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 2-[4,5-dihydroxy-2-[[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropan-2-yl]-7-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H88O20/c1-21-32(56)36(60)39(63)44(67-21)71-41-35(59)26(55)20-66-46(41)70-30-14-16-50(8)29-12-11-28-49(7)15-13-23(48(5,6)72-45-40(64)37(61)33(57)22(2)68-45)31(49)24(53)17-51(28,9)52(29,10)18-27(42(50)47(30,3)4)69-43-38(62)34(58)25(54)19-65-43/h21-46,53-64H,11-20H2,1-10H3 |
| InChI Key | BBFADSCFDWSDSL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H88O20 |
| Molecular Weight | 1033.20 g/mol |
| Exact Mass | 1032.58689519 g/mol |
| Topological Polar Surface Area (TPSA) | 317.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-Dihydroxy-2-[[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropan-2-yl]-7-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b70a9f50-855e-11ee-add1-232aeafbefee.jpg "2D Structure of 2-[4,5-Dihydroxy-2-[[4-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypropan-2-yl]-7-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]oxan-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 | 97.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.14% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.91% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.46% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.20% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.90% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.42% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.63% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.38% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.73% | 94.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.98% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.44% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.42% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.18% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.69% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.82% | 97.09% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.93% | 97.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.89% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.12% | 92.78% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.11% | 95.38% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.04% | 97.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 81.81% | 87.16% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.46% | 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 | 72828271 |
| LOTUS | LTS0131677 |
| wikiData | Q104922677 |