Npc97210
| Internal ID | 6c251a3c-62c9-4cca-ad29-0d7b942cbf73 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-11-formyl-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H32O8/c1-14(28)33-21-20(15-3-4-19(30)32-12-15)23(2)8-6-17-18(26(23)22(21)34-26)7-10-25(31)11-16(29)5-9-24(17,25)13-27/h3-4,12-13,16-18,20-22,29,31H,5-11H2,1-2H3/t16-,17-,18+,20-,21+,22+,23+,24-,25-,26+/m0/s1 |
| InChI Key | RDQNOOHJEOAAIW-FSVQXUKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O8 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Npc97210 |
| 19-Oxocinobufotalin |
| 24512-60-5 |
| [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-11-formyl-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate |
| orb1684899 |
| SCHEMBL31575691 |
| HY-N7972 |
| AKOS040760193 |
| FS-7209 |
| DA-49139 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9148 | 91.48% |
| Caco-2 | - | 0.7942 | 79.42% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7350 | 73.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8306 | 83.06% |
| OATP1B3 inhibitior | + | 0.8637 | 86.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8858 | 88.58% |
| BSEP inhibitior | + | 0.9567 | 95.67% |
| P-glycoprotein inhibitior | - | 0.4432 | 44.32% |
| P-glycoprotein substrate | - | 0.5607 | 56.07% |
| CYP3A4 substrate | + | 0.7277 | 72.77% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | + | 0.5425 | 54.25% |
| CYP2C9 inhibition | - | 0.8489 | 84.89% |
| CYP2C19 inhibition | - | 0.8745 | 87.45% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | + | 0.6455 | 64.55% |
| CYP inhibitory promiscuity | - | 0.9373 | 93.73% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5753 | 57.53% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9638 | 96.38% |
| Skin irritation | - | 0.6566 | 65.66% |
| Skin corrosion | - | 0.9059 | 90.59% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3735 | 37.35% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5085 | 50.85% |
| Acute Oral Toxicity (c) | I | 0.4320 | 43.20% |
| Estrogen receptor binding | + | 0.8975 | 89.75% |
| Androgen receptor binding | + | 0.7717 | 77.17% |
| Thyroid receptor binding | - | 0.5612 | 56.12% |
| Glucocorticoid receptor binding | + | 0.7799 | 77.99% |
| Aromatase binding | + | 0.8031 | 80.31% |
| PPAR gamma | + | 0.5526 | 55.26% |
| Honey bee toxicity | - | 0.7156 | 71.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 | 96.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.25% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 93.20% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.99% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.19% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.49% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.58% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.40% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.20% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.20% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.83% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.77% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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