3Beta-Formyloxyresibufogenin
| Internal ID | 210e2732-6bd2-4934-b996-cd066fca5162 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | [(1R,2S,4R,6R,7R,10S,11S,14S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] formate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O5/c1-23-9-7-17(29-14-26)11-16(23)4-5-19-18(23)8-10-24(2)20(12-21-25(19,24)30-21)15-3-6-22(27)28-13-15/h3,6,13-14,16-21H,4-5,7-12H2,1-2H3/t16-,17+,18+,19-,20-,21-,23+,24-,25-/m1/s1 |
| InChI Key | ANZIXHORKDWMAO-XHMVMRONSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H32O5 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| resibufogenin-3-formate |
| CHEMBL486810 |
| SCHEMBL18677995 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | - | 0.6863 | 68.63% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8104 | 81.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8159 | 81.59% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8619 | 86.19% |
| P-glycoprotein inhibitior | + | 0.6224 | 62.24% |
| P-glycoprotein substrate | - | 0.7520 | 75.20% |
| CYP3A4 substrate | + | 0.7237 | 72.37% |
| CYP2C9 substrate | - | 0.7940 | 79.40% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | + | 0.5878 | 58.78% |
| CYP2C9 inhibition | - | 0.8204 | 82.04% |
| CYP2C19 inhibition | - | 0.8273 | 82.73% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.7931 | 79.31% |
| CYP2C8 inhibition | + | 0.5069 | 50.69% |
| CYP inhibitory promiscuity | - | 0.8506 | 85.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9634 | 96.34% |
| Skin irritation | - | 0.6671 | 66.71% |
| Skin corrosion | - | 0.8910 | 89.10% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7396 | 73.96% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6181 | 61.81% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5411 | 54.11% |
| Acute Oral Toxicity (c) | III | 0.5355 | 53.55% |
| Estrogen receptor binding | + | 0.8865 | 88.65% |
| Androgen receptor binding | + | 0.7280 | 72.80% |
| Thyroid receptor binding | + | 0.6082 | 60.82% |
| Glucocorticoid receptor binding | + | 0.7846 | 78.46% |
| Aromatase binding | + | 0.8014 | 80.14% |
| PPAR gamma | + | 0.8093 | 80.93% |
| Honey bee toxicity | - | 0.6931 | 69.31% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.99% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.73% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.58% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.29% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.30% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.04% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.81% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.18% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.90% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.76% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.54% | 94.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.17% | 97.28% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.69% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.96% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.81% | 94.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.09% | 95.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10916635 |
| LOTUS | LTS0166046 |
| wikiData | Q104915503 |