(1S,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid
| Internal ID | 82a06806-a57a-40bc-a634-03fd9992fc86 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1S,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid |
| SMILES (Canonical) | CC12CC=CC=C(C(=C)CCC1C(OC(C2)C3=COC=C3)OC)C(=O)O |
| SMILES (Isomeric) | C[C@@]12C/C=C\C=C(/C(=C)CC[C@H]1[C@H](O[C@@H](C2)C3=COC=C3)OC)\C(=O)O |
| InChI | InChI=1S/C21H26O5/c1-14-7-8-17-20(24-3)26-18(15-9-11-25-13-15)12-21(17,2)10-5-4-6-16(14)19(22)23/h4-6,9,11,13,17-18,20H,1,7-8,10,12H2,2-3H3,(H,22,23)/b5-4-,16-6+/t17-,18-,20-,21-/m0/s1 |
| InChI Key | ZZAZUUTVAXRFKE-KRQWXQIGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (1S,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/27eddcd0-85d2-11ee-a73b-832f1bb84768.jpg "2D Structure of (1S,3S,4aS,6Z,8E,12aR)-3-(furan-3-yl)-1-methoxy-4a-methyl-10-methylidene-3,4,5,11,12,12a-hexahydro-1H-cyclodeca[c]pyran-9-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.96% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.18% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.94% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.86% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.75% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.36% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.97% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.55% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.46% | 92.50% |
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.
| Nidorella welwitschii |
| PubChem | 102057012 |
| LOTUS | LTS0081741 |
| wikiData | Q105386642 |