(1S,2S,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
| Internal ID | 54f0a94f-f243-4a41-8e35-da72695b3a53 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1S,2S,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O4/c27-26(28)20-8-7-16-13-21-17(18-9-10-19(20)24(16)25(18)21)5-3-1-2-4-15-6-11-22-23(12-15)30-14-29-22/h6-12,16-21,24-25H,1-5,13-14H2,(H,27,28)/t16-,17-,18-,19+,20-,21+,24-,25-/m1/s1 |
| InChI Key | XCPLQXFRKHDBSP-HXWGSAKFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H30O4 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1009cf30-854e-11ee-8410-c5cc9960c7df.jpg "2D Structure of (1S,2S,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid")
| 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 | 97.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.77% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.24% | 94.80% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.76% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.98% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.10% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.04% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.88% | 95.89% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.64% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.31% | 92.51% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.67% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.34% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.12% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.45% | 97.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.13% | 96.25% |
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.
| Beilschmiedia erithrophloia |
| PubChem | 25208129 |
| LOTUS | LTS0078774 |
| wikiData | Q105325309 |