methyl (1S,4S,7S,8R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate
| Internal ID | f100d6f4-5e3e-40c2-abca-80b2ea2fdb24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | methyl (1S,4S,7S,8R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate |
| SMILES (Canonical) | COC(=O)C1C2C=CC3(C2C(OC3)OC1O)O |
| SMILES (Isomeric) | COC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@H]2[C@@H](OC3)O[C@@H]1O)O |
| InChI | InChI=1S/C11H14O6/c1-15-8(12)6-5-2-3-11(14)4-16-10(7(5)11)17-9(6)13/h2-3,5-7,9-10,13-14H,4H2,1H3/t5-,6+,7-,9+,10+,11-/m1/s1 |
| InChI Key | QEGAWOPOQXLXMR-NERBKRFESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H14O6 |
| Molecular Weight | 242.22 g/mol |
| Exact Mass | 242.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4S,7S,8R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-1s4s7s8r9s11s-49-dihydroxy-210-dioxatricyclo5310411undec-5-ene-8-carboxylate.jpg "2D Structure of methyl (1S,4S,7S,8R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene-8-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.11% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.37% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.14% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.59% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.59% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.18% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.87% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.43% | 91.19% |
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.
| Buddleja crispa |
| Burchellia bubalina |
| Viburnum cylindricum |
| PubChem | 15922565 |
| LOTUS | LTS0019165 |
| wikiData | Q105219184 |