4,17,21-Trichloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol
| Internal ID | 89d3ad60-bdf0-4815-8378-8a5aa6713b33 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | 4,17,21-trichloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol |
| SMILES (Canonical) | C1CC2=CC(=C(C=C2C3=C(C=C(C=C3)C(=CC4=CC(=C(C(=C4)Cl)O)C5=C(C=CC1=C5)O)Cl)O)Cl)O |
| SMILES (Isomeric) | C1CC2=CC(=C(C=C2C3=C(C=C(C=C3)C(=CC4=CC(=C(C(=C4)Cl)O)C5=C(C=CC1=C5)O)Cl)O)Cl)O |
| InChI | InChI=1S/C28H19Cl3O4/c29-22-9-15-8-21(28(35)24(31)10-15)20-7-14(2-6-25(20)32)1-3-16-11-27(34)23(30)13-19(16)18-5-4-17(22)12-26(18)33/h2,4-13,32-35H,1,3H2 |
| InChI Key | TYXOZQNIZROZKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H19Cl3O4 |
| Molecular Weight | 525.80 g/mol |
| Exact Mass | 524.034892 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of 4,17,21-Trichloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/d58fd030-85cb-11ee-b5d2-4bdc1cf4fdbe.jpg "2D Structure of 4,17,21-Trichloropentacyclo[20.2.2.110,14.115,19.02,7]octacosa-1(24),2,4,6,10(28),11,13,15,17,19(27),20,22,25-tridecaene-5,13,16,24-tetrol")
| 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 | 98.95% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.78% | 91.49% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.71% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.57% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.17% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.98% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.58% | 98.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.47% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.16% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.66% | 94.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.65% | 91.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.34% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.99% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.74% | 95.78% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.46% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.25% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.76% | 95.56% |
| CHEMBL4617 | P11086 | Phenylethanolamine N-methyltransferase | 81.59% | 81.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 81.12% | 91.79% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.48% | 96.00% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 80.26% | 97.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.10% | 92.29% |
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.
| Bazzania trilobata |
| PubChem | 163063522 |
| LOTUS | LTS0080719 |
| wikiData | Q105267793 |