(9R)-4,5,9-trihydroxy-17-methoxy-15-[(1S,9S,17R)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one
| Internal ID | c8889bc2-8b20-4b1a-98bb-ca0f9e6a1e24 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (9R)-4,5,9-trihydroxy-17-methoxy-15-[(1S,9S,17R)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H28O11/c1-42-29-31(41)11-16-5-23(37)25(39)8-20(16)33(29)12-18(21(35)9-27(33)44-14-31)28-30(40)10-15-4-22(36)24(38)7-19(15)32(28)3-2-17(34)6-26(32)43-13-30/h2-9,12,28-29,36-41H,10-11,13-14H2,1H3/t28-,29?,30-,31-,32+,33?/m1/s1 |
| InChI Key | NDKORKDCFMXLKU-AEOZOVOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H28O11 |
| Molecular Weight | 600.60 g/mol |
| Exact Mass | 600.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (9R)-4,5,9-trihydroxy-17-methoxy-15-[(1S,9S,17R)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/619e2c10-83aa-11ee-b730-2b12f1e60a00.jpg "2D Structure of (9R)-4,5,9-trihydroxy-17-methoxy-15-[(1S,9S,17R)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one")
| 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 | 99.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.17% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.57% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.03% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.03% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.78% | 93.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.01% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.23% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.56% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.20% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.92% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.42% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.02% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.89% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.03% | 92.62% |
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 | 163194214 |
| LOTUS | LTS0083504 |
| wikiData | Q105177586 |