(18-Hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl) acetate
| Internal ID | 25da1c7c-3210-422e-a6e7-7b2b965ab212 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-11(23)26-15-10-14-20(2,3)8-5-9-21(14,4)13-7-6-12-16-18(27-17(12)24)28-19(25)22(13,15)16/h12-16,18-19,25H,5-10H2,1-4H3 |
| InChI Key | SJUIUZNWNSLYJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (18-Hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/059e1390-8008-11ee-ac3a-2d28fe29b95e.jpg "2D Structure of (18-Hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9697 | 96.97% |
| Caco-2 | - | 0.5144 | 51.44% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7950 | 79.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8506 | 85.06% |
| OATP1B3 inhibitior | + | 0.8491 | 84.91% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6347 | 63.47% |
| P-glycoprotein inhibitior | - | 0.5666 | 56.66% |
| P-glycoprotein substrate | - | 0.7935 | 79.35% |
| CYP3A4 substrate | + | 0.6752 | 67.52% |
| CYP2C9 substrate | - | 0.8198 | 81.98% |
| CYP2D6 substrate | - | 0.8611 | 86.11% |
| CYP3A4 inhibition | - | 0.8623 | 86.23% |
| CYP2C9 inhibition | - | 0.7698 | 76.98% |
| CYP2C19 inhibition | - | 0.8151 | 81.51% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | - | 0.8775 | 87.75% |
| CYP2C8 inhibition | + | 0.4923 | 49.23% |
| CYP inhibitory promiscuity | - | 0.9620 | 96.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5955 | 59.55% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | - | 0.6343 | 63.43% |
| Skin corrosion | - | 0.8437 | 84.37% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4800 | 48.00% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8642 | 86.42% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6769 | 67.69% |
| Acute Oral Toxicity (c) | III | 0.5339 | 53.39% |
| Estrogen receptor binding | + | 0.8609 | 86.09% |
| Androgen receptor binding | + | 0.6040 | 60.40% |
| Thyroid receptor binding | + | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | + | 0.7447 | 74.47% |
| Aromatase binding | + | 0.7054 | 70.54% |
| PPAR gamma | + | 0.7536 | 75.36% |
| Honey bee toxicity | - | 0.8016 | 80.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9758 | 97.58% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.00% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.16% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.42% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.71% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.76% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.97% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.06% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.73% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.96% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.32% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.20% | 92.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.15% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.10% | 92.94% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.88% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.30% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
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 | 73999888 |
| LOTUS | LTS0024446 |
| wikiData | Q105254560 |