(5',7,9,13-Tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate
| Internal ID | 27abdaaf-dfcc-4335-9500-bc8c1590cb2f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O5/c1-16-6-11-29(32-15-16)17(2)26-25(34-29)14-22-20-13-24(31)23-12-19(33-18(3)30)7-9-27(23,4)21(20)8-10-28(22,26)5/h16-17,19-23,25-26H,6-15H2,1-5H3 |
| InChI Key | LHLXRPHIRHMTFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O5 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5',7,9,13-Tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8cbee320-861f-11ee-9b11-4fb5911589e7.jpg "2D Structure of (5',7,9,13-Tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.6214 | 62.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7999 | 79.99% |
| OATP2B1 inhibitior | - | 0.7101 | 71.01% |
| OATP1B1 inhibitior | + | 0.8974 | 89.74% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7698 | 76.98% |
| P-glycoprotein inhibitior | + | 0.6970 | 69.70% |
| P-glycoprotein substrate | - | 0.6876 | 68.76% |
| CYP3A4 substrate | + | 0.7374 | 73.74% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.8893 | 88.93% |
| CYP2C9 inhibition | - | 0.8603 | 86.03% |
| CYP2C19 inhibition | - | 0.8678 | 86.78% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.9188 | 91.88% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9406 | 94.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6643 | 66.43% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.9119 | 91.19% |
| Skin irritation | - | 0.7787 | 77.87% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4638 | 46.38% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9089 | 90.89% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4737 | 47.37% |
| Acute Oral Toxicity (c) | III | 0.6735 | 67.35% |
| Estrogen receptor binding | + | 0.8096 | 80.96% |
| Androgen receptor binding | + | 0.6161 | 61.61% |
| Thyroid receptor binding | - | 0.5915 | 59.15% |
| Glucocorticoid receptor binding | + | 0.7624 | 76.24% |
| Aromatase binding | + | 0.6940 | 69.40% |
| PPAR gamma | + | 0.5817 | 58.17% |
| Honey bee toxicity | - | 0.6000 | 60.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9545 | 95.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.79% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.47% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.39% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.08% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.45% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.29% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.38% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.21% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.70% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.59% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.41% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.89% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.94% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.33% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.26% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.90% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.82% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.21% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3623039 |
| LOTUS | LTS0163913 |
| wikiData | Q105151842 |