[3,4,5-Triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-2-yl]methyl acetate
| Internal ID | ce7be936-7d6c-42df-a2be-309ce904a20b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [3,4,5-triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OCC2C(=O)OC3CC2(OCC3C4CCC5C4(CCC6C5CC=C7C6(C(=O)C=CC7)C)C)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OCC2C(=O)OC3CC2(OCC3C4CCC5C4(CCC6C5CC=C7C6(C(=O)C=CC7)C)C)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C42H56O14/c1-21(43)49-20-33-35(52-22(2)44)36(53-23(3)45)37(54-24(4)46)39(56-33)50-19-31-38(48)55-32-17-41(31,6)51-18-27(32)29-14-13-28-26-12-11-25-9-8-10-34(47)42(25,7)30(26)15-16-40(28,29)5/h8,10-11,26-33,35-37,39H,9,12-20H2,1-7H3 |
| InChI Key | HSJHZZIGCYJXGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H56O14 |
| Molecular Weight | 784.90 g/mol |
| Exact Mass | 784.36700646 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2ddac320-859c-11ee-85ee-c18b1bdc67cf.jpg "2D Structure of [3,4,5-Triacetyloxy-6-[[8-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-3-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]methoxy]oxan-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.98% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.47% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 93.43% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.60% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.36% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.58% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.57% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.56% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.60% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.24% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.19% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.55% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.51% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.99% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.98% | 86.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.40% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.29% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.57% | 94.80% |
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.
| Datura metel |
| PubChem | 14428169 |
| LOTUS | LTS0124960 |
| wikiData | Q105033082 |