[6-[4,5-Dihydroxy-2-[[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate
| Internal ID | 368e4e5a-0fd3-4a3d-9284-99198baa1784 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [6-[4,5-dihydroxy-2-[[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | CC1C(C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)OC(=O)C8=CC=C(C=C8)O)O)O)C)CO)O)C=C(C)C |
| SMILES (Isomeric) | CC1C(C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)OC(=O)C8=CC=C(C=C8)O)O)O)C)CO)O)C=C(C)C |
| InChI | InChI=1S/C46H66O15/c1-21(2)16-29-22(3)34-32(58-42(29)55)18-31-28-11-8-25-17-27(12-14-45(25,5)30(28)13-15-46(31,34)20-48)57-44-40(36(51)35(50)33(19-47)59-44)61-43-38(53)37(52)39(23(4)56-43)60-41(54)24-6-9-26(49)10-7-24/h6-10,16,22-23,27-40,42-44,47-53,55H,11-15,17-20H2,1-5H3 |
| InChI Key | QVYYJGYPUFGXII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H66O15 |
| Molecular Weight | 859.00 g/mol |
| Exact Mass | 858.44017139 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [6-[4,5-Dihydroxy-2-[[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/05b78ca0-85a3-11ee-a7c9-97178d3e01fd.jpg "2D Structure of [6-[4,5-Dihydroxy-2-[[6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.68% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.72% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.38% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.64% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.58% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 92.78% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.77% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.66% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.29% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.53% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.25% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.02% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.67% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.12% | 93.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.30% | 92.94% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.10% | 98.46% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.04% | 94.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.92% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.90% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.80% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.51% | 91.49% |
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.
| Ornithogalum saundersiae |
| PubChem | 85112047 |
| LOTUS | LTS0099934 |
| wikiData | Q105229014 |