(1R,3E,6E,17R)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.19,13.01,15]henicosa-3,6,9,11,13(21),15-hexaene-14,20-dione
| Internal ID | deb8f6c1-4259-4877-9b91-b66bdf4cb3e2 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (1R,3E,6E,17R)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.19,13.01,15]henicosa-3,6,9,11,13(21),15-hexaene-14,20-dione |
| SMILES (Canonical) | CC1=CCC23C(=CC(C(O2)(C)C)Cl)C(=O)C4=C(C(=C(C=C4C3=O)O)CC(=CC1)CO)O |
| SMILES (Isomeric) | C/C/1=C\C[C@]23C(=C[C@H](C(O2)(C)C)Cl)C(=O)C4=C(C(=C(C=C4C3=O)O)C/C(=C\C1)/CO)O |
| InChI | InChI=1S/C24H25ClO6/c1-12-4-5-13(11-26)8-14-17(27)9-15-19(20(14)28)21(29)16-10-18(25)23(2,3)31-24(16,7-6-12)22(15)30/h5-6,9-10,18,26-28H,4,7-8,11H2,1-3H3/b12-6+,13-5+/t18-,24-/m1/s1 |
| InChI Key | VTQAZVUVKZOQRT-ZMFYVNNXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H25ClO6 |
| Molecular Weight | 444.90 g/mol |
| Exact Mass | 444.1339662 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (1R,3E,6E,17R)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.19,13.01,15]henicosa-3,6,9,11,13(21),15-hexaene-14,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f9013ff0-85dd-11ee-949b-7797911f3233.jpg "2D Structure of (1R,3E,6E,17R)-17-chloro-10,21-dihydroxy-7-(hydroxymethyl)-4,18,18-trimethyl-19-oxatetracyclo[10.7.1.19,13.01,15]henicosa-3,6,9,11,13(21),15-hexaene-14,20-dione")
| 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 | 99.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.96% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.44% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.21% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.12% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.53% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.24% | 85.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.13% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.99% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.43% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.52% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.92% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.71% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.54% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.14% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.78% | 90.71% |
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 | 139587820 |
| LOTUS | LTS0236501 |
| wikiData | Q77624801 |