(2S)-2-[(1R,4S,7S,11S,12S)-4,11-dihydroxy-8-methyl-3,10-dioxo-2,13-dioxatricyclo[5.4.2.04,12]tridec-8-en-11-yl]propanoic acid
| Internal ID | 808031db-b8e0-4a3d-b5d0-a2cd5f62a2f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (2S)-2-[(1R,4S,7S,11S,12S)-4,11-dihydroxy-8-methyl-3,10-dioxo-2,13-dioxatricyclo[5.4.2.04,12]tridec-8-en-11-yl]propanoic acid |
| SMILES (Canonical) | CC1=CC(=O)C(C2C3C(CCC1O3)(C(=O)O2)O)(C(C)C(=O)O)O |
| SMILES (Isomeric) | CC1=CC(=O)[C@@]([C@H]2[C@H]3[C@@](CC[C@@H]1O3)(C(=O)O2)O)([C@H](C)C(=O)O)O |
| InChI | InChI=1S/C15H18O8/c1-6-5-9(16)15(21,7(2)12(17)18)11-10-14(20,13(19)23-11)4-3-8(6)22-10/h5,7-8,10-11,20-21H,3-4H2,1-2H3,(H,17,18)/t7-,8+,10+,11-,14+,15-/m1/s1 |
| InChI Key | ICEOXHAJZGHJNJ-FXTBEXARSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O8 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(1R,4S,7S,11S,12S)-4,11-dihydroxy-8-methyl-3,10-dioxo-2,13-dioxatricyclo[5.4.2.04,12]tridec-8-en-11-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/70d0a540-85d9-11ee-b5af-4500337ca9aa.jpg "2D Structure of (2S)-2-[(1R,4S,7S,11S,12S)-4,11-dihydroxy-8-methyl-3,10-dioxo-2,13-dioxatricyclo[5.4.2.04,12]tridec-8-en-11-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 | 93.18% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.53% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.69% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.67% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.02% | 94.80% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.71% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.33% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.43% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.06% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.67% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.67% | 95.89% |
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.
| Neolitsea aciculata |
| PubChem | 162917527 |
| LOTUS | LTS0180599 |
| wikiData | Q105110927 |