Bufogargarizin B
| Internal ID | 2592771d-c5d5-4338-a43b-9ee75b5d4ddc |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | [(1R,2S,4R,5R,6R,7R,10S,12R,14S,16R)-14,16-dihydroxy-7-methyl-11-oxo-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.012,16]octadecan-5-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(CC(CC5C3=O)O)O)C)C6=COC(=O)C=C6 |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5(C[C@H](C[C@H]5C3=O)O)O)C)C6=COC(=O)C=C6 |
| InChI | InChI=1S/C25H30O8/c1-12(26)32-21-19(13-3-4-18(28)31-11-13)23(2)7-5-15-16(25(23)22(21)33-25)6-8-24(30)10-14(27)9-17(24)20(15)29/h3-4,11,14-17,19,21-22,27,30H,5-10H2,1-2H3/t14-,15-,16+,17-,19-,21+,22+,23+,24+,25+/m0/s1 |
| InChI Key | WWKOGBJRFKUZLX-CXIUOPKFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H30O8 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9088 | 90.88% |
| Caco-2 | - | 0.7394 | 73.94% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6896 | 68.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8140 | 81.40% |
| OATP1B3 inhibitior | + | 0.8631 | 86.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9108 | 91.08% |
| BSEP inhibitior | + | 0.7988 | 79.88% |
| P-glycoprotein inhibitior | - | 0.5311 | 53.11% |
| P-glycoprotein substrate | - | 0.5892 | 58.92% |
| CYP3A4 substrate | + | 0.7288 | 72.88% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | + | 0.5310 | 53.10% |
| CYP2C9 inhibition | - | 0.8279 | 82.79% |
| CYP2C19 inhibition | - | 0.8345 | 83.45% |
| CYP2D6 inhibition | - | 0.9263 | 92.63% |
| CYP1A2 inhibition | - | 0.8064 | 80.64% |
| CYP2C8 inhibition | + | 0.7322 | 73.22% |
| CYP inhibitory promiscuity | - | 0.9441 | 94.41% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6005 | 60.05% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9703 | 97.03% |
| Skin irritation | - | 0.6677 | 66.77% |
| Skin corrosion | - | 0.9065 | 90.65% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4764 | 47.64% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.8876 | 88.76% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4720 | 47.20% |
| Acute Oral Toxicity (c) | I | 0.3915 | 39.15% |
| Estrogen receptor binding | + | 0.8832 | 88.32% |
| Androgen receptor binding | + | 0.7719 | 77.19% |
| Thyroid receptor binding | - | 0.5479 | 54.79% |
| Glucocorticoid receptor binding | + | 0.8317 | 83.17% |
| Aromatase binding | + | 0.7722 | 77.22% |
| PPAR gamma | + | 0.5893 | 58.93% |
| Honey bee toxicity | - | 0.7344 | 73.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.52% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.63% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.80% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.66% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.46% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.11% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.14% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.07% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.78% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.82% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.06% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.50% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.84% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.64% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.90% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.71% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.19% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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