Avicennone A
| Internal ID | 938f8a50-cf83-4d26-8a2e-9bf78778390e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | methyl 2-[(E)-[(5S)-5-(2-hydroxypropan-2-yl)-2-oxooxolan-3-ylidene]-methoxymethyl]benzoate |
| SMILES (Canonical) | CC(C)(C1CC(=C(C2=CC=CC=C2C(=O)OC)OC)C(=O)O1)O |
| SMILES (Isomeric) | CC(C)([C@@H]1C/C(=C(/C2=CC=CC=C2C(=O)OC)\OC)/C(=O)O1)O |
| InChI | InChI=1S/C17H20O6/c1-17(2,20)13-9-12(16(19)23-13)14(21-3)10-7-5-6-8-11(10)15(18)22-4/h5-8,13,20H,9H2,1-4H3/b14-12+/t13-/m0/s1 |
| InChI Key | FPBVSQDBWGKPLR-REQDGWNSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H20O6 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.90 |
| CHEMBL427443 |
| 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 | 97.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.64% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.89% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.36% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.36% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.44% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.99% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.59% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.82% | 93.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.68% | 95.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.35% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.23% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.21% | 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.
| Avicennia marina |
| PubChem | 44423351 |
| LOTUS | LTS0141488 |
| wikiData | Q104999073 |