8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile
| Internal ID | 31fbdbf5-8d5b-48b4-88a5-a293ceea36e6 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | 8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H40N2O12/c1-14(38)9-24-46-15(2)21(13-36)37-20-10-25(47-16(3)34(20)49-24)48-23-12-35(44,17(4)39)11-19-27(23)33(43)29-28(31(19)41)30(40)18-7-6-8-22(45-5)26(18)32(29)42/h6-8,14-16,20-21,23-25,34,37-38,41,43-44H,9-12H2,1-5H3 |
| InChI Key | XMDNHTUCEGYMFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H40N2O12 |
| Molecular Weight | 680.70 g/mol |
| Exact Mass | 680.25812472 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/a68b6720-855a-11ee-838d-dd294b7e0210.jpg "2D Structure of 8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile")
| 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 | 99.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.28% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.29% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.10% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.19% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.03% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.20% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.36% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.53% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.07% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.97% | 95.89% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.35% | 83.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.39% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.03% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.92% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.12% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.44% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.25% | 96.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.13% | 96.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.93% | 99.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.58% | 95.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.82% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.62% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.09% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816305 |
| LOTUS | LTS0134610 |
| wikiData | Q104201129 |