(4-acetyloxy-7-hydroxy-6',7-dimethyl-6-oxospiro[4,5-dihydro-1H-cyclopenta[c]pyran-3,2'-oxane]-3'-yl) acetate
| Internal ID | 899d1e4e-d793-4eeb-a9b8-ff683265539a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (4-acetyloxy-7-hydroxy-6',7-dimethyl-6-oxospiro[4,5-dihydro-1H-cyclopenta[c]pyran-3,2'-oxane]-3'-yl) acetate |
| SMILES (Canonical) | CC1CCC(C2(O1)C(C3=C(CO2)C(C(=O)C3)(C)O)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CCC(C2(O1)C(C3=C(CO2)C(C(=O)C3)(C)O)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C18H24O8/c1-9-5-6-15(24-10(2)19)18(26-9)16(25-11(3)20)12-7-14(21)17(4,22)13(12)8-23-18/h9,15-16,22H,5-8H2,1-4H3 |
| InChI Key | YSZSEYNPMYSAEI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O8 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4-acetyloxy-7-hydroxy-6',7-dimethyl-6-oxospiro[4,5-dihydro-1H-cyclopenta[c]pyran-3,2'-oxane]-3'-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6db31a40-862a-11ee-865b-f7f5efa6ded6.jpg "2D Structure of (4-acetyloxy-7-hydroxy-6',7-dimethyl-6-oxospiro[4,5-dihydro-1H-cyclopenta[c]pyran-3,2'-oxane]-3'-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | + | 0.6848 | 68.48% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8911 | 89.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9050 | 90.50% |
| OATP1B3 inhibitior | + | 0.8797 | 87.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5694 | 56.94% |
| BSEP inhibitior | - | 0.7797 | 77.97% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8120 | 81.20% |
| CYP3A4 substrate | + | 0.6380 | 63.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.9084 | 90.84% |
| CYP2C9 inhibition | - | 0.9115 | 91.15% |
| CYP2C19 inhibition | - | 0.9546 | 95.46% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.7602 | 76.02% |
| CYP2C8 inhibition | - | 0.6965 | 69.65% |
| CYP inhibitory promiscuity | - | 0.9440 | 94.40% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5760 | 57.60% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9244 | 92.44% |
| Skin irritation | + | 0.5908 | 59.08% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5478 | 54.78% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9168 | 91.68% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7825 | 78.25% |
| Acute Oral Toxicity (c) | IV | 0.3734 | 37.34% |
| Estrogen receptor binding | + | 0.8847 | 88.47% |
| Androgen receptor binding | + | 0.5846 | 58.46% |
| Thyroid receptor binding | + | 0.5928 | 59.28% |
| Glucocorticoid receptor binding | + | 0.7509 | 75.09% |
| Aromatase binding | + | 0.5567 | 55.67% |
| PPAR gamma | + | 0.7003 | 70.03% |
| Honey bee toxicity | - | 0.8078 | 80.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 97.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.73% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.48% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.43% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.42% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.98% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.61% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.03% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.61% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.41% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.15% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.13% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.00% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.64% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162869045 |
| LOTUS | LTS0111161 |
| wikiData | Q104202049 |