4a,8,12b-Trihydroxy-9-(6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | d5ab6e3c-ea19-4103-bf99-8674d45ec358 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 4a,8,12b-trihydroxy-9-(6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H50O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-8,10,12-13,18-21,26-30,32-33,39-40,45,47,50-51H,9,11,14-17H2,1-5H3 |
| InChI Key | RILCLFZXOSENQY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H50O16 |
| Molecular Weight | 822.80 g/mol |
| Exact Mass | 822.30988550 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 1.40 |
| PI-083 |
| PI 083 |
| 4a,8,12b-Trihydroxy-9-(6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
![2D Structure of 4a,8,12b-Trihydroxy-9-(6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/cid-196754.jpg "2D Structure of 4a,8,12b-Trihydroxy-9-(6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione")
| 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 | 99.35% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.06% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.47% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.85% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.34% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.24% | 97.25% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 92.80% | 97.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.71% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.65% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.57% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.29% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.87% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.61% | 96.77% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.55% | 95.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.51% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.97% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.25% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.87% | 96.67% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.56% | 93.04% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.52% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.11% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.56% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.52% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.26% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.12% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.95% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.56% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.34% | 96.21% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.72% | 98.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.78% | 82.67% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.12% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.08% | 82.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.00% | 93.56% |
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.
| There are no matching plants. |
| PubChem | 196754 |
| LOTUS | LTS0123102 |
| wikiData | Q105236941 |