methyl 2-[(1S,3S,10aR)-4a-[[(1S,3S,10aR)-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]acetate
| Internal ID | ad35a476-92e9-448b-a356-f5d2fff5c00e |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | methyl 2-[(1S,3S,10aR)-4a-[[(1S,3S,10aR)-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]acetate |
| SMILES (Canonical) | CC1C2(C(=O)C3=C(C=CC=C3O)C(=O)C2(CC(O1)CC(=O)OC)SC45CC(OC(C4(C(=O)C6=C(C5=O)C=CC=C6O)O)C)CC(=O)OC)O |
| SMILES (Isomeric) | C[C@H]1[C@]2(C(=O)C3=C(C=CC=C3O)C(=O)C2(C[C@@H](O1)CC(=O)OC)SC45C[C@@H](O[C@H]([C@]4(C(=O)C6=C(C5=O)C=CC=C6O)O)C)CC(=O)OC)O |
| InChI | InChI=1S/C34H34O14S/c1-15-33(43)29(41)25-19(7-5-9-21(25)35)27(39)31(33,13-17(47-15)11-23(37)45-3)49-32-14-18(12-24(38)46-4)48-16(2)34(32,44)30(42)26-20(28(32)40)8-6-10-22(26)36/h5-10,15-18,35-36,43-44H,11-14H2,1-4H3/t15-,16-,17-,18-,31?,32?,33+,34+/m0/s1 |
| InChI Key | ZNGDPFXOZZOOAY-GWGLQLDVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H34O14S |
| Molecular Weight | 698.70 g/mol |
| Exact Mass | 698.16692693 g/mol |
| Topological Polar Surface Area (TPSA) | 246.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,3S,10aR)-4a-[[(1S,3S,10aR)-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]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a7835dc0-853b-11ee-bb56-7904fa0d637f.jpg "2D Structure of methyl 2-[(1S,3S,10aR)-4a-[[(1S,3S,10aR)-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]acetate")
| 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 | 98.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.19% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.72% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.32% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.06% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.96% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.87% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.76% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.51% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.34% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.19% | 98.75% |
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 | 139587935 |
| LOTUS | LTS0134116 |
| wikiData | Q105380050 |