[(1S,2S,3S,4R,7S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.02,7]dodecan-3-yl] benzoate
| Internal ID | 957a7cd3-0258-446a-aa24-c2982f4947b0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1S,2S,3S,4R,7S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.02,7]dodecan-3-yl] benzoate |
| SMILES (Canonical) | CC12CC(CC3C1C(C(OC3=O)C4=COC=C4)OC(=O)C5=CC=CC=C5)OC2=O |
| SMILES (Isomeric) | C[C@]12C[C@H](C[C@H]3[C@@H]1[C@@H]([C@H](OC3=O)C4=COC=C4)OC(=O)C5=CC=CC=C5)OC2=O |
| InChI | InChI=1S/C22H20O7/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/h2-8,11,14-18H,9-10H2,1H3/t14-,15-,16+,17+,18-,22-/m0/s1 |
| InChI Key | JLFUOYRQSZADHD-JPCOJRLDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H20O7 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 92.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4R,7S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.02,7]dodecan-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c1e08530-8571-11ee-b82f-7542fc5a9bb3.jpg "2D Structure of [(1S,2S,3S,4R,7S,9S)-4-(furan-3-yl)-1-methyl-6,11-dioxo-5,10-dioxatricyclo[7.2.1.02,7]dodecan-3-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9772 | 97.72% |
| Caco-2 | + | 0.6006 | 60.06% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7100 | 71.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7577 | 75.77% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6804 | 68.04% |
| P-glycoprotein inhibitior | + | 0.6953 | 69.53% |
| P-glycoprotein substrate | - | 0.7241 | 72.41% |
| CYP3A4 substrate | + | 0.6528 | 65.28% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8606 | 86.06% |
| CYP3A4 inhibition | + | 0.5910 | 59.10% |
| CYP2C9 inhibition | - | 0.7935 | 79.35% |
| CYP2C19 inhibition | - | 0.6200 | 62.00% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.8792 | 87.92% |
| CYP2C8 inhibition | + | 0.6508 | 65.08% |
| CYP inhibitory promiscuity | - | 0.7872 | 78.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4235 | 42.35% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9468 | 94.68% |
| Skin irritation | - | 0.7584 | 75.84% |
| Skin corrosion | - | 0.9123 | 91.23% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3935 | 39.35% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8472 | 84.72% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4925 | 49.25% |
| Acute Oral Toxicity (c) | III | 0.5003 | 50.03% |
| Estrogen receptor binding | + | 0.8513 | 85.13% |
| Androgen receptor binding | + | 0.5911 | 59.11% |
| Thyroid receptor binding | - | 0.5495 | 54.95% |
| Glucocorticoid receptor binding | + | 0.6764 | 67.64% |
| Aromatase binding | + | 0.6725 | 67.25% |
| PPAR gamma | + | 0.5990 | 59.90% |
| Honey bee toxicity | - | 0.8312 | 83.12% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 | 95.70% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.68% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.43% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.26% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.58% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.06% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.99% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.97% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.91% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.70% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.50% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.04% | 94.73% |
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 | 162930952 |
| LOTUS | LTS0092326 |
| wikiData | Q105130690 |