[6-(Acetyloxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] hexanoate
| Internal ID | d1c34c83-204e-47cd-8cce-c2c0238e8d90 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [6-(acetyloxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O8/c1-5-6-7-8-19(25)29-17-12-23(4,27)18-9-10-22(3,31-18)11-16-20(17)15(21(26)30-16)13-28-14(2)24/h11,17-18,27H,5-10,12-13H2,1-4H3 |
| InChI Key | JQVVOIUDDPAGDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O8 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [6-(Acetyloxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/be8d56e0-8569-11ee-85eb-7d43b0b605e1.jpg "2D Structure of [6-(Acetyloxymethyl)-10-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] hexanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.5337 | 53.37% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8084 | 80.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8389 | 83.89% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6364 | 63.64% |
| BSEP inhibitior | + | 0.8617 | 86.17% |
| P-glycoprotein inhibitior | + | 0.7087 | 70.87% |
| P-glycoprotein substrate | + | 0.5080 | 50.80% |
| CYP3A4 substrate | + | 0.6798 | 67.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8941 | 89.41% |
| CYP3A4 inhibition | + | 0.6204 | 62.04% |
| CYP2C9 inhibition | - | 0.6377 | 63.77% |
| CYP2C19 inhibition | - | 0.8133 | 81.33% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | - | 0.7488 | 74.88% |
| CYP2C8 inhibition | + | 0.6660 | 66.60% |
| CYP inhibitory promiscuity | - | 0.9099 | 90.99% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.4230 | 42.30% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8951 | 89.51% |
| Skin irritation | + | 0.6777 | 67.77% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6862 | 68.62% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5049 | 50.49% |
| skin sensitisation | - | 0.9237 | 92.37% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7442 | 74.42% |
| Acute Oral Toxicity (c) | III | 0.4562 | 45.62% |
| Estrogen receptor binding | + | 0.6137 | 61.37% |
| Androgen receptor binding | + | 0.6741 | 67.41% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8478 | 84.78% |
| Aromatase binding | + | 0.6372 | 63.72% |
| PPAR gamma | + | 0.6765 | 67.65% |
| Honey bee toxicity | - | 0.8586 | 85.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6553 | 65.53% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 | 98.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.21% | 82.69% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.03% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.31% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.62% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.76% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.55% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.35% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.17% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.65% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.17% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.81% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.41% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.25% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.12% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.52% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.31% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.05% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.40% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.32% | 92.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.11% | 94.62% |
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 | 162994140 |
| LOTUS | LTS0160035 |
| wikiData | Q105133719 |