Methyl 11-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
| Internal ID | 35aed0a9-ed66-4604-8428-5a7edd1d8f39 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | methyl 11-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)NC2=CC(=O)C3=C(C4=C(C=C3C2=O)C(=O)C5(C6=C(CCC5(C4=O)OC)C=C(C(=C6O)C(=O)OC)C)O)O)OC)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)NC2=CC(=O)C3=C(C4=C(C=C3C2=O)C(=O)C5(C6=C(CCC5(C4=O)OC)C=C(C(=C6O)C(=O)OC)C)O)O)OC)O)O |
| InChI | InChI=1S/C33H33NO14/c1-11-8-13-6-7-32(47-5)29(42)20-15(28(41)33(32,44)21(13)25(39)18(11)31(43)46-4)9-14-19(24(20)38)17(35)10-16(23(14)37)34-30-27(45-3)26(40)22(36)12(2)48-30/h8-10,12,22,26-27,30,34,36,38-40,44H,6-7H2,1-5H3 |
| InChI Key | VACDYOFFZQTSPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H33NO14 |
| Molecular Weight | 667.60 g/mol |
| Exact Mass | 667.19010473 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of Methyl 11-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1e7513e0-8529-11ee-a979-0de67027fd65.jpg "2D Structure of Methyl 11-[(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)amino]-1,8,14a-trihydroxy-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate")
| 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 | 99.55% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.12% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.00% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 95.27% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.98% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.38% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.18% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.41% | 91.19% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.37% | 96.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.33% | 93.67% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.09% | 92.98% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.62% | 96.67% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.36% | 97.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.47% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.04% | 90.71% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 86.12% | 95.52% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.92% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.88% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.84% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.29% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.90% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.85% | 85.11% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.02% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.65% | 96.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.78% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75151375 |
| LOTUS | LTS0182372 |
| wikiData | Q104199139 |