[6-[4,5-Dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-methoxybenzoate
| Internal ID | fb21acfd-73bb-42a1-950d-185aa25add04 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [6-[4,5-dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-methoxybenzoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC67C(C5CC=C4C3)CC8C6C(C(C(O8)O)C=C(C)C)(OC7OC)C)C)CO)O)O)O)O)OC(=O)C9=CC=C(C=C9)OC |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC67C(C5CC=C4C3)CC8C6C(C(C(O8)O)C=C(C)C)(OC7OC)C)C)CO)O)O)O)O)OC(=O)C9=CC=C(C=C9)OC |
| InChI | InChI=1S/C48H68O16/c1-22(2)18-31-42(55)60-32-20-30-28-13-10-25-19-27(14-16-46(25,4)29(28)15-17-48(30)40(32)47(31,5)64-45(48)57-7)59-44-39(35(51)34(50)33(21-49)61-44)63-43-37(53)36(52)38(23(3)58-43)62-41(54)24-8-11-26(56-6)12-9-24/h8-12,18,23,27-40,42-45,49-53,55H,13-17,19-21H2,1-7H3 |
| InChI Key | QHQXGHMCSYZYOX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H68O16 |
| Molecular Weight | 901.00 g/mol |
| Exact Mass | 900.45073608 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [6-[4,5-Dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/54df74d0-84ea-11ee-8e12-ed822826cc80.jpg "2D Structure of [6-[4,5-Dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-methoxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.19% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.94% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.33% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.60% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.75% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.96% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.76% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.54% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.09% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.97% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.39% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.58% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.32% | 89.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.42% | 94.97% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.50% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.10% | 90.24% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.44% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.26% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.79% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.77% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.54% | 92.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.82% | 95.83% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.35% | 94.08% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.32% | 91.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.84% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.59% | 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.
| Ornithogalum saundersiae |
| PubChem | 74994400 |
| LOTUS | LTS0183654 |
| wikiData | Q105221098 |