2-[(3R,6S)-6-[(2R,3aR,4aR,8aS,9aR)-4,4,7,9a-tetramethyl-2,3,3a,4a,5,6,8a,9-octahydrobenzo[f][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoic acid
| Internal ID | ccf97f39-de4f-41ef-b759-2db47a620d9d |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 2-[(3R,6S)-6-[(2R,3aR,4aR,8aS,9aR)-4,4,7,9a-tetramethyl-2,3,3a,4a,5,6,8a,9-octahydrobenzo[f][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O5/c1-14-7-8-17-16(11-14)13-24(6)19(22(17,3)4)12-20(27-24)23(5)10-9-18(28-29-23)15(2)21(25)26/h11,15-20H,7-10,12-13H2,1-6H3,(H,25,26)/t15?,16-,17-,18-,19-,20-,23+,24-/m1/s1 |
| InChI Key | HVANTBKYRQAYSD-KNLIEYJXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of 2-[(3R,6S)-6-[(2R,3aR,4aR,8aS,9aR)-4,4,7,9a-tetramethyl-2,3,3a,4a,5,6,8a,9-octahydrobenzo[f][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8b1beba0-835d-11ee-ad5e-4de8e19ecc16.jpg "2D Structure of 2-[(3R,6S)-6-[(2R,3aR,4aR,8aS,9aR)-4,4,7,9a-tetramethyl-2,3,3a,4a,5,6,8a,9-octahydrobenzo[f][1]benzofuran-2-yl]-6-methyldioxan-3-yl]propanoic 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 | 95.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.33% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.92% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.56% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.38% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.39% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.75% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.18% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.10% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.09% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.67% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.34% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.39% | 100.00% |
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 | 101588321 |
| LOTUS | LTS0211496 |
| wikiData | Q105034160 |