[5-Acetyloxy-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.01,10.04,9]pentadecan-7-yl] acetate
| Internal ID | 1fd0d788-8bbd-46d4-b8f2-bb2334bcbf03 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [5-acetyloxy-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.01,10.04,9]pentadecan-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C2(CCC34CC(CC3(C2C1=O)C)(OC4=O)C5=CC=CO5)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1CC(C2(CCC34CC(CC3(C2C1=O)C)(OC4=O)C5=CC=CO5)C)OC(=O)C |
| InChI | InChI=1S/C24H28O8/c1-13(25)30-15-10-17(31-14(2)26)21(3)7-8-23-12-24(32-20(23)28,16-6-5-9-29-16)11-22(23,4)19(21)18(15)27/h5-6,9,15,17,19H,7-8,10-12H2,1-4H3 |
| InChI Key | IQXUYSXCJCVVPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O8 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.01,10.04,9]pentadecan-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2e285b90-8625-11ee-a653-8becc704be65.jpg "2D Structure of [5-Acetyloxy-12-(furan-2-yl)-4,10-dimethyl-8,14-dioxo-13-oxatetracyclo[10.2.1.01,10.04,9]pentadecan-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.5658 | 56.58% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7724 | 77.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8362 | 83.62% |
| OATP1B3 inhibitior | + | 0.8519 | 85.19% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7311 | 73.11% |
| P-glycoprotein inhibitior | + | 0.7720 | 77.20% |
| P-glycoprotein substrate | - | 0.6077 | 60.77% |
| CYP3A4 substrate | + | 0.6923 | 69.23% |
| CYP2C9 substrate | - | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.8272 | 82.72% |
| CYP3A4 inhibition | - | 0.5556 | 55.56% |
| CYP2C9 inhibition | - | 0.9185 | 91.85% |
| CYP2C19 inhibition | - | 0.8703 | 87.03% |
| CYP2D6 inhibition | - | 0.9538 | 95.38% |
| CYP1A2 inhibition | - | 0.8175 | 81.75% |
| CYP2C8 inhibition | + | 0.6838 | 68.38% |
| CYP inhibitory promiscuity | - | 0.8979 | 89.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5610 | 56.10% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9051 | 90.51% |
| Skin irritation | - | 0.6725 | 67.25% |
| Skin corrosion | - | 0.8357 | 83.57% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7595 | 75.95% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5584 | 55.84% |
| skin sensitisation | - | 0.9180 | 91.80% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5611 | 56.11% |
| Acute Oral Toxicity (c) | III | 0.3189 | 31.89% |
| Estrogen receptor binding | + | 0.8421 | 84.21% |
| Androgen receptor binding | + | 0.7462 | 74.62% |
| Thyroid receptor binding | + | 0.5931 | 59.31% |
| Glucocorticoid receptor binding | + | 0.7407 | 74.07% |
| Aromatase binding | + | 0.7419 | 74.19% |
| PPAR gamma | + | 0.6123 | 61.23% |
| Honey bee toxicity | - | 0.7856 | 78.56% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 97.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.83% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.80% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.27% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.92% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.29% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.73% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.55% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.23% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.80% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.78% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
| PubChem | 163032456 |
| LOTUS | LTS0233507 |
| wikiData | Q105118690 |