12-Oxo-3-beta,11-alpha,14-trihydroxy-5-beta-bufa-20,22-dienolide
| Internal ID | 9e985a47-912f-4df8-bc62-d01f7e5bf33f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-(3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3 |
| InChI Key | JGDCRWYOMWSTFC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| JGDCRWYOMWSTFC-UHFFFAOYSA-N |
| NS00122503 |
| 3,11,14-Trihydroxy-12-oxobufa-20,22-dienolide # |
| 12-Oxo-3-.beta.,11-.alpha.,14-trihydroxy-5-.beta.-bufa-20,22-dienolide |
| 5.beta.-Bufa-20,22-dienolide, 3.beta.,11.alpha.,14-trihydroxy-12-oxo- |
| 5-.beta.-Bufa-20,22-dienolide, 12-oxo-3-.beta.,11-.alpha.,14-trihydroxy- |
| Bufa-20,22-dienolide, 3,11,14-trihydroxy-12-oxo-, (3.beta.,5.beta.,11.alpha.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | - | 0.7552 | 75.52% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7941 | 79.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8355 | 83.55% |
| OATP1B3 inhibitior | + | 0.8465 | 84.65% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8608 | 86.08% |
| BSEP inhibitior | + | 0.6888 | 68.88% |
| P-glycoprotein inhibitior | - | 0.7626 | 76.26% |
| P-glycoprotein substrate | - | 0.7369 | 73.69% |
| CYP3A4 substrate | + | 0.6947 | 69.47% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.6666 | 66.66% |
| CYP2C9 inhibition | - | 0.9116 | 91.16% |
| CYP2C19 inhibition | - | 0.8981 | 89.81% |
| CYP2D6 inhibition | - | 0.9592 | 95.92% |
| CYP1A2 inhibition | - | 0.6335 | 63.35% |
| CYP2C8 inhibition | - | 0.7016 | 70.16% |
| CYP inhibitory promiscuity | - | 0.9735 | 97.35% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5823 | 58.23% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9647 | 96.47% |
| Skin irritation | - | 0.5640 | 56.40% |
| Skin corrosion | - | 0.8855 | 88.55% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4432 | 44.32% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5156 | 51.56% |
| skin sensitisation | - | 0.9188 | 91.88% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5218 | 52.18% |
| Acute Oral Toxicity (c) | I | 0.6574 | 65.74% |
| Estrogen receptor binding | + | 0.8879 | 88.79% |
| Androgen receptor binding | + | 0.7365 | 73.65% |
| Thyroid receptor binding | + | 0.5153 | 51.53% |
| Glucocorticoid receptor binding | + | 0.7506 | 75.06% |
| Aromatase binding | + | 0.7245 | 72.45% |
| PPAR gamma | + | 0.5539 | 55.39% |
| Honey bee toxicity | - | 0.8137 | 81.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 | 94.95% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.26% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.21% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.92% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.99% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.33% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.20% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.26% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.41% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.91% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.96% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 609443 |
| LOTUS | LTS0245804 |
| wikiData | Q105127254 |