[20-(2-Ethyl-3-methylbutyl)-6-methyl-23-oxo-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-9-yl] acetate
| Internal ID | 8c61f4de-63c7-49a9-b140-b6154efc3a89 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [20-(2-ethyl-3-methylbutyl)-6-methyl-23-oxo-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O5/c1-6-19(17(2)3)15-26-27-25-10-9-24-22-8-7-20-16-21(34-18(4)32)11-13-30(20,5)23(22)12-14-31(24,25)29(35-26)36-28(27)33/h17,19-27,29H,6-16H2,1-5H3 |
| InChI Key | BXTFLLHVJAONOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [20-(2-Ethyl-3-methylbutyl)-6-methyl-23-oxo-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f1c56260-81e2-11ee-8c58-af87cd0364f0.jpg "2D Structure of [20-(2-Ethyl-3-methylbutyl)-6-methyl-23-oxo-21,22-dioxahexacyclo[17.2.2.02,15.02,18.05,14.06,11]tricosan-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.6879 | 68.79% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6855 | 68.55% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8478 | 84.78% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6395 | 63.95% |
| P-glycoprotein inhibitior | + | 0.7157 | 71.57% |
| P-glycoprotein substrate | + | 0.5073 | 50.73% |
| CYP3A4 substrate | + | 0.7326 | 73.26% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.8554 | 85.54% |
| CYP2C9 inhibition | - | 0.7849 | 78.49% |
| CYP2C19 inhibition | - | 0.7905 | 79.05% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | - | 0.9302 | 93.02% |
| CYP2C8 inhibition | - | 0.6148 | 61.48% |
| CYP inhibitory promiscuity | - | 0.9146 | 91.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7028 | 70.28% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | - | 0.7520 | 75.20% |
| Skin corrosion | - | 0.8884 | 88.84% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4140 | 41.40% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5387 | 53.87% |
| skin sensitisation | - | 0.8686 | 86.86% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5152 | 51.52% |
| Acute Oral Toxicity (c) | III | 0.7057 | 70.57% |
| Estrogen receptor binding | + | 0.8134 | 81.34% |
| Androgen receptor binding | + | 0.7767 | 77.67% |
| Thyroid receptor binding | - | 0.6104 | 61.04% |
| Glucocorticoid receptor binding | + | 0.6701 | 67.01% |
| Aromatase binding | + | 0.6634 | 66.34% |
| PPAR gamma | + | 0.6815 | 68.15% |
| Honey bee toxicity | - | 0.7126 | 71.26% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 | 98.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.78% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.06% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.78% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.30% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.10% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.88% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.08% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.93% | 89.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.93% | 94.66% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.88% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.32% | 97.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.13% | 98.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.96% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.02% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.80% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.33% | 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 | 73029436 |
| LOTUS | LTS0135112 |
| wikiData | Q103817110 |