2-[(2R,4aS,5S,6R,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
| Internal ID | 1fff9696-81c4-4403-9c46-a9f618db2142 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | 2-[(2R,4aS,5S,6R,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid |
| SMILES (Canonical) | CC1(CCC2C(O1)(CCC(C2(C)CC(=O)O)C(C)(C)C(=O)O)C)C=C |
| SMILES (Isomeric) | C[C@@]1(CC[C@@H]2[C@](O1)(CC[C@H]([C@]2(C)CC(=O)O)C(C)(C)C(=O)O)C)C=C |
| InChI | InChI=1S/C20H32O5/c1-7-18(4)10-8-14-19(5,12-15(21)22)13(17(2,3)16(23)24)9-11-20(14,6)25-18/h7,13-14H,1,8-12H2,2-6H3,(H,21,22)(H,23,24)/t13-,14-,18-,19-,20+/m0/s1 |
| InChI Key | SNSXKAUSYCGEJL-TXGHUNKASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O5 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of 2-[(2R,4aS,5S,6R,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/31802a90-861c-11ee-b82c-b9e175a3a297.jpg "2D Structure of 2-[(2R,4aS,5S,6R,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.34% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.07% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.75% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.52% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.95% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.95% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.48% | 97.05% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.02% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.73% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.40% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.31% | 97.50% |
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.
| Manoao colensoi |
| PubChem | 38347088 |
| LOTUS | LTS0218261 |
| wikiData | Q105256667 |