(2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid
| Internal ID | a35a28df-ecb1-4108-b3e9-1faba40b7230 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid |
| SMILES (Canonical) | CCC(C1C2(C=CC3C2C(O1)OC=C3C(=O)OC)O)C(=O)O |
| SMILES (Isomeric) | CC[C@H]([C@H]1[C@@]2(C=C[C@H]3[C@@H]2[C@@H](O1)OC=C3C(=O)OC)O)C(=O)O |
| InChI | InChI=1S/C15H18O7/c1-3-7(12(16)17)11-15(19)5-4-8-9(13(18)20-2)6-21-14(22-11)10(8)15/h4-8,10-11,14,19H,3H2,1-2H3,(H,16,17)/t7-,8-,10-,11+,14-,15+/m1/s1 |
| InChI Key | ILVQHXXGELZSSA-BOSGJCBOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O7 |
| Molecular Weight | 310.30 g/mol |
| Exact Mass | 310.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d73c3660-8604-11ee-bfc0-bd5b2aae4fb7.jpg "2D Structure of (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic 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 | 98.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.03% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.22% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.38% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.70% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.07% | 90.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.83% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.40% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.07% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.59% | 99.17% |
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.
| Plumeria rubra |
| PubChem | 162875893 |
| LOTUS | LTS0079015 |
| wikiData | Q105115495 |