[19-(Furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
| Internal ID | 2f471d98-8953-4576-86d4-d918c657083c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | [19-(furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O9/c1-14(29)34-18-10-17-24(2,3)36-19-11-20(30)33-13-27(17,19)16-6-8-25(4)21(15-7-9-32-12-15)35-23(31)22-28(25,37-22)26(16,18)5/h7,9,12,16-19,21-22H,6,8,10-11,13H2,1-5H3 |
| InChI Key | WQDRZTIUAGZBQW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O9 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [19-(Furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b5317350-8070-11ee-a5fb-876f605daee3.jpg "2D Structure of [19-(Furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9770 | 97.70% |
| Caco-2 | - | 0.7131 | 71.31% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8128 | 81.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3659 | 36.59% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8979 | 89.79% |
| P-glycoprotein inhibitior | + | 0.7558 | 75.58% |
| P-glycoprotein substrate | + | 0.5684 | 56.84% |
| CYP3A4 substrate | + | 0.7072 | 70.72% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | + | 0.6037 | 60.37% |
| CYP2C9 inhibition | - | 0.7429 | 74.29% |
| CYP2C19 inhibition | - | 0.7552 | 75.52% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.8308 | 83.08% |
| CYP2C8 inhibition | + | 0.7472 | 74.72% |
| CYP inhibitory promiscuity | - | 0.8793 | 87.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6100 | 61.00% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.7402 | 74.02% |
| Skin irritation | - | 0.7693 | 76.93% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.6173 | 61.73% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8563 | 85.63% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.7072 | 70.72% |
| skin sensitisation | - | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7567 | 75.67% |
| Acute Oral Toxicity (c) | III | 0.3591 | 35.91% |
| Estrogen receptor binding | + | 0.8809 | 88.09% |
| Androgen receptor binding | + | 0.8015 | 80.15% |
| Thyroid receptor binding | + | 0.6221 | 62.21% |
| Glucocorticoid receptor binding | + | 0.8665 | 86.65% |
| Aromatase binding | + | 0.8331 | 83.31% |
| PPAR gamma | + | 0.7334 | 73.34% |
| Honey bee toxicity | - | 0.7554 | 75.54% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 97.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.29% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.39% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.40% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.31% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.08% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.97% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.15% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.41% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.40% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.27% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.78% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.00% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163030703 |
| LOTUS | LTS0166084 |
| wikiData | Q104200522 |