[(1S,4R,4aS,5S,6S,12bS)-1-(5-carbamoyloxy-4-methoxy-6-methyloxan-2-yl)oxy-4a,6,8,12b-tetrahydroxy-9-[4-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]-4-(methoxymethoxy)-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrobenzo[a]anthracen-5-yl] acetate
| Internal ID | 5a35ce5c-c047-4f27-b91a-0ca723db8819 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(1S,4R,4aS,5S,6S,12bS)-1-(5-carbamoyloxy-4-methoxy-6-methyloxan-2-yl)oxy-4a,6,8,12b-tetrahydroxy-9-[4-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]-4-(methoxymethoxy)-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrobenzo[a]anthracen-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H73NO22/c1-20-15-33(72-35-17-32(64-10)44(24(5)68-35)74-48(52)59)50(61)39-38(43(58)47(70-26(7)53)51(50,62)45(20)65-19-63-9)42(57)37-28(41(39)56)12-11-27(40(37)55)31-16-30(21(2)22(3)66-31)71-36-18-49(8,60)46(25(6)69-36)73-34-14-13-29(54)23(4)67-34/h11-12,15,21-25,29-36,38-39,43-47,54-55,58,60-62H,13-14,16-19H2,1-10H3,(H2,52,59)/t21?,22?,23?,24?,25?,29?,30?,31?,32?,33-,34?,35?,36?,38?,39?,43-,44?,45+,46?,47-,49?,50+,51-/m0/s1 |
| InChI Key | SWQNEOSQIZGMLQ-MMQIXSECSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C51H73NO22 |
| Molecular Weight | 1052.10 g/mol |
| Exact Mass | 1051.46242296 g/mol |
| Topological Polar Surface Area (TPSA) | 326.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,4aS,5S,6S,12bS)-1-(5-carbamoyloxy-4-methoxy-6-methyloxan-2-yl)oxy-4a,6,8,12b-tetrahydroxy-9-[4-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]-4-(methoxymethoxy)-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrobenzo[a]anthracen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d5994f40-85a1-11ee-97ff-ddcb87590a44.jpg "2D Structure of [(1S,4R,4aS,5S,6S,12bS)-1-(5-carbamoyloxy-4-methoxy-6-methyloxan-2-yl)oxy-4a,6,8,12b-tetrahydroxy-9-[4-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-5,6-dimethyloxan-2-yl]-4-(methoxymethoxy)-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrobenzo[a]anthracen-5-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 97.64% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.47% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.88% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.65% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.20% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.07% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 92.50% | 96.01% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.20% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.28% | 99.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.28% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.68% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.78% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.44% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.52% | 96.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.20% | 97.28% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.83% | 93.18% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.72% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.53% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.64% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.30% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.15% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.75% | 91.19% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.66% | 96.67% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.59% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.39% | 97.05% |
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.
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| There are no matching plants. |
| PubChem | 162821086 |
| LOTUS | LTS0081936 |
| wikiData | Q105262827 |