19-Hydroxybufalin
| Internal ID | d7ccf575-68f6-4980-917d-0bed789f2311 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[(3S,5R,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,13,16-20,25-26,28H,3-4,6-12,14H2,1H3/t16-,17+,18-,19+,20-,22-,23-,24+/m1/s1 |
| InChI Key | AXTYMYOHGWVSQN-KLAFWMLLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 39844-86-5 |
| HY-N7019 |
| AKOS040760191 |
| MS-26869 |
| PD158127 |
| CS-0101585 |
| E88620 |
| 5-[(3S,5R,8R,9S,10R,13R,14S,17R)-3,14-Dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | - | 0.7633 | 76.33% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8349 | 83.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8172 | 81.72% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7216 | 72.16% |
| BSEP inhibitior | + | 0.5947 | 59.47% |
| P-glycoprotein inhibitior | - | 0.8260 | 82.60% |
| P-glycoprotein substrate | - | 0.7914 | 79.14% |
| CYP3A4 substrate | + | 0.6904 | 69.04% |
| CYP2C9 substrate | - | 0.7961 | 79.61% |
| CYP2D6 substrate | - | 0.8352 | 83.52% |
| CYP3A4 inhibition | + | 0.5393 | 53.93% |
| CYP2C9 inhibition | - | 0.9007 | 90.07% |
| CYP2C19 inhibition | - | 0.8601 | 86.01% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.7916 | 79.16% |
| CYP2C8 inhibition | + | 0.4441 | 44.41% |
| CYP inhibitory promiscuity | - | 0.8511 | 85.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6170 | 61.70% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.9816 | 98.16% |
| Skin irritation | - | 0.6582 | 65.82% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3613 | 36.13% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5932 | 59.32% |
| skin sensitisation | - | 0.9345 | 93.45% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6723 | 67.23% |
| Acute Oral Toxicity (c) | III | 0.4742 | 47.42% |
| Estrogen receptor binding | + | 0.8962 | 89.62% |
| Androgen receptor binding | + | 0.7903 | 79.03% |
| Thyroid receptor binding | + | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | + | 0.7007 | 70.07% |
| Aromatase binding | + | 0.7730 | 77.30% |
| PPAR gamma | + | 0.6451 | 64.51% |
| Honey bee toxicity | - | 0.8353 | 83.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9717 | 97.17% |
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 | 96.01% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.24% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.36% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.80% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.29% | 93.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.54% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.32% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.31% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.57% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.12% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.98% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.30% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101375811 |
| LOTUS | LTS0037899 |
| wikiData | Q104394123 |