2-[2-[4a-[[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetyl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
| Internal ID | 9ef9dc5d-a711-4116-8efb-ca98542a8cab |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 2-[2-[4a-[[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetyl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H38O19S/c1-15-38(52)32(48)27-19(6-4-8-21(27)40)30(46)36(38,13-17(55-15)10-25(43)54-3)59-37-14-18(11-26(44)58-35-29(45)23(42)12-24(57-35)34(50)51)56-16(2)39(37,53)33(49)28-20(31(37)47)7-5-9-22(28)41/h4-9,12,15-18,23,29,35,40-42,45,52-53H,10-11,13-14H2,1-3H3,(H,50,51) |
| InChI Key | RHPGLEBMYYUIMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H38O19S |
| Molecular Weight | 842.80 g/mol |
| Exact Mass | 842.17280015 g/mol |
| Topological Polar Surface Area (TPSA) | 333.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of 2-[2-[4a-[[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetyl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b387cf10-8818-11ee-92d9-e73924457264.jpg "2D Structure of 2-[2-[4a-[[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-4a-yl]sulfanyl]-9,10a-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetyl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid")
| 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 | 98.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.15% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.34% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.47% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.77% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.71% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.24% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.36% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.32% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.45% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.35% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 82.63% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.32% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.73% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.52% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.63% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.30% | 94.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.14% | 95.50% |
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 | 162914491 |
| LOTUS | LTS0168831 |
| wikiData | Q104196606 |