4,5,5,15,15-Pentamethyl-10-(2-methylbut-3-en-2-yl)-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-9-one
| Internal ID | 89832a17-40cf-4cca-bc4c-1bfa2690b6d8 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | 4,5,5,15,15-pentamethyl-10-(2-methylbut-3-en-2-yl)-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-9-one |
| SMILES (Canonical) | CC1C(C2=C(O1)C3=C(C4=C2OC(=O)C(=C4)C(C)(C)C=C)OC(C=C3)(C)C)(C)C |
| SMILES (Isomeric) | CC1C(C2=C(O1)C3=C(C4=C2OC(=O)C(=C4)C(C)(C)C=C)OC(C=C3)(C)C)(C)C |
| InChI | InChI=1S/C24H28O4/c1-9-22(3,4)16-12-15-18-14(10-11-23(5,6)28-18)19-17(20(15)27-21(16)25)24(7,8)13(2)26-19/h9-13H,1H2,2-8H3 |
| InChI Key | QUZACGWZODBDEK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O4 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of 4,5,5,15,15-Pentamethyl-10-(2-methylbut-3-en-2-yl)-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/22dc0610-86f9-11ee-8fef-fb90cb2138f5.jpg "2D Structure of 4,5,5,15,15-Pentamethyl-10-(2-methylbut-3-en-2-yl)-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-9-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 | 97.58% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.56% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.96% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.17% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.56% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.38% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.45% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.91% | 97.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.33% | 93.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.71% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.76% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.68% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.46% | 89.34% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.37% | 97.05% |
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.
| Citrus medica |
| PubChem | 45101030 |
| LOTUS | LTS0181700 |
| wikiData | Q105228511 |