dimethyl (1S,2S,13S,14S)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate
| Internal ID | 6e0003fd-ce73-47bd-884b-97c9f9c602a8 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | dimethyl (1S,2S,13S,14S)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H32O10/c1-31(2,40)21-15-20-24(35)17-12-8-10-14-19(17)28(37)33(20,30(39)43-6)27-23-22(29(38)42-5)25(36)16-11-7-9-13-18(16)26(23)44-34(21,27)32(3,4)41/h7-15,21,27,36,40-41H,1-6H3/t21-,27-,33+,34+/m0/s1 |
| InChI Key | KCCRDNDDMZTPSH-JTAAYXRRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H32O10 |
| Molecular Weight | 600.60 g/mol |
| Exact Mass | 600.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,2S,13S,14S)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/aa8e4110-8376-11ee-8d15-71bb618be424.jpg "2D Structure of dimethyl (1S,2S,13S,14S)-23-hydroxy-13,14-bis(2-hydroxypropan-2-yl)-3,10-dioxo-15-oxahexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-4,6,8,11,16(25),17,19,21,23-nonaene-2,24-dicarboxylate")
| 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 | 99.58% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.70% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.26% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.67% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.43% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.50% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.51% | 83.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.24% | 97.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.53% | 85.31% |
| CHEMBL5028 | O14672 | ADAM10 | 84.06% | 97.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.14% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.32% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.29% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.16% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.81% | 86.33% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 80.64% | 93.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.17% | 96.67% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.03% | 90.93% |
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.
| Rubia oncotricha |
| PubChem | 14777444 |
| LOTUS | LTS0069971 |
| wikiData | Q105138669 |