[(1R,2R,3R,4S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.02,7]dodec-7-en-3-yl] benzoate
| Internal ID | a4926721-e96a-49ff-bf08-99317ae59368 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1R,2R,3R,4S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.02,7]dodec-7-en-3-yl] benzoate |
| SMILES (Canonical) | CC12CC(C=C3C1C(C(OC3=O)C4=COC=C4)OC(=O)C5=CC=CC=C5)OC2=O |
| SMILES (Isomeric) | C[C@@]12C[C@@H](C=C3[C@@H]1[C@H]([C@@H](OC3=O)C4=COC=C4)OC(=O)C5=CC=CC=C5)OC2=O |
| InChI | InChI=1S/C22H18O7/c1-22-10-14(27-21(22)25)9-15-16(22)18(29-19(23)12-5-3-2-4-6-12)17(28-20(15)24)13-7-8-26-11-13/h2-9,11,14,16-18H,10H2,1H3/t14-,16-,17+,18-,22-/m1/s1 |
| InChI Key | BLCLHXISRKTZDM-RMZWBFLNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18O7 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 92.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.02,7]dodec-7-en-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5ff6ca70-8537-11ee-a841-1fd10ae21f5f.jpg "2D Structure of [(1R,2R,3R,4S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.02,7]dodec-7-en-3-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.5745 | 57.45% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7387 | 73.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7699 | 76.99% |
| OATP1B3 inhibitior | + | 0.8940 | 89.40% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7727 | 77.27% |
| P-glycoprotein inhibitior | + | 0.6905 | 69.05% |
| P-glycoprotein substrate | - | 0.7259 | 72.59% |
| CYP3A4 substrate | + | 0.6532 | 65.32% |
| CYP2C9 substrate | - | 0.5991 | 59.91% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | + | 0.7982 | 79.82% |
| CYP2C9 inhibition | - | 0.6759 | 67.59% |
| CYP2C19 inhibition | - | 0.5777 | 57.77% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.8300 | 83.00% |
| CYP2C8 inhibition | + | 0.5886 | 58.86% |
| CYP inhibitory promiscuity | + | 0.5933 | 59.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4605 | 46.05% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9114 | 91.14% |
| Skin irritation | - | 0.7238 | 72.38% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4160 | 41.60% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7660 | 76.60% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6046 | 60.46% |
| Acute Oral Toxicity (c) | III | 0.4297 | 42.97% |
| Estrogen receptor binding | + | 0.8604 | 86.04% |
| Androgen receptor binding | + | 0.5919 | 59.19% |
| Thyroid receptor binding | - | 0.6020 | 60.20% |
| Glucocorticoid receptor binding | + | 0.6277 | 62.77% |
| Aromatase binding | + | 0.5702 | 57.02% |
| PPAR gamma | + | 0.5426 | 54.26% |
| Honey bee toxicity | - | 0.8572 | 85.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.98% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.47% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.83% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.65% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.45% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.39% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.52% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.63% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.30% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.03% | 97.14% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.73% | 92.51% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.70% | 95.50% |
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.
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| There are no matching plants. |
| PubChem | 23245778 |
| LOTUS | LTS0067360 |
| wikiData | Q104937890 |