[6-[6-[[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] (Z,4R)-2,4-dimethylhept-2-enoate
| Internal ID | 2752abcd-6ade-4e75-ab4e-6c2ea0421095 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides |
| IUPAC Name | [6-[6-[[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] (Z,4R)-2,4-dimethylhept-2-enoate |
| SMILES (Canonical) | CCCC(C)C=C(C)C(=O)OC1C(OC(CC1(C)O)OC2CCC(OC2C)OC3C(=O)C(=C(C4(C3(CC5=C(C6=C(C(=O)C=C(C6=O)OC)C(=C5C4=O)O)C)O)O)O)C(=O)C)C |
| SMILES (Isomeric) | CCC[C@@H](C)/C=C(/C)\C(=O)OC1C(OC(CC1(C)O)OC2CCC(OC2C)O[C@@H]3C(=O)C(=C([C@@]4([C@]3(CC5=C(C6=C(C(=O)C=C(C6=O)OC)C(=C5C4=O)O)C)O)O)O)C(=O)C)C |
| InChI | InChI=1S/C44H54O17/c1-10-11-18(2)14-19(3)41(52)61-39-23(7)58-29(17-42(39,8)53)59-26-12-13-28(57-22(26)6)60-40-36(49)31(21(5)45)37(50)44(55)38(51)32-24(16-43(40,44)54)20(4)30-33(35(32)48)25(46)15-27(56-9)34(30)47/h14-15,18,22-23,26,28-29,39-40,48,50,53-55H,10-13,16-17H2,1-9H3/b19-14-/t18-,22?,23?,26?,28?,29?,39?,40-,42?,43-,44-/m1/s1 |
| InChI Key | ZYPYHMZLLIDAAL-GUTUYZQOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H54O17 |
| Molecular Weight | 854.90 g/mol |
| Exact Mass | 854.33610025 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [6-[6-[[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] (Z,4R)-2,4-dimethylhept-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/44d45760-8638-11ee-b159-0f2d004ca228.jpg "2D Structure of [6-[6-[[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] (Z,4R)-2,4-dimethylhept-2-enoate")
| 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 | 99.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.62% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.95% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.89% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.16% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.41% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.37% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.11% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.97% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.78% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.64% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.52% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.52% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.47% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.27% | 94.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.11% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.11% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.33% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.10% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.08% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.25% | 82.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.98% | 94.73% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 85.87% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.71% | 96.47% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.55% | 80.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.38% | 96.61% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.10% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.03% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.87% | 92.94% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.77% | 97.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.41% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.47% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.46% | 91.07% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.21% | 95.58% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.14% | 85.30% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.41% | 98.75% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.08% | 92.78% |
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 | 139585126 |
| LOTUS | LTS0125456 |
| wikiData | Q77384390 |