1beta-Hydroxyarenobufogin
| Internal ID | 5a02e93a-f31c-467a-9ed1-8806bd3f1084 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[(1R,3R,5R,8R,9S,10S,11S,13R,14S,17R)-1,3,11,14-tetrahydroxy-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) | CC12C(CCC3C1C(C(=O)C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)CC(CC2O)O |
| SMILES (Isomeric) | C[C@]12[C@H](CC[C@@H]3[C@@H]1[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)C[C@H](C[C@H]2O)O |
| InChI | InChI=1S/C24H32O7/c1-22-13(9-14(25)10-17(22)26)4-5-16-19(22)20(28)21(29)23(2)15(7-8-24(16,23)30)12-3-6-18(27)31-11-12/h3,6,11,13-17,19-20,25-26,28,30H,4-5,7-10H2,1-2H3/t13-,14-,15-,16-,17-,19-,20+,22-,23+,24+/m1/s1 |
| InChI Key | ZPIIXVYSZMGSSR-ONSVJXGRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9197 | 91.97% |
| Caco-2 | - | 0.7917 | 79.17% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7548 | 75.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8409 | 84.09% |
| OATP1B3 inhibitior | + | 0.9042 | 90.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9108 | 91.08% |
| BSEP inhibitior | - | 0.5424 | 54.24% |
| P-glycoprotein inhibitior | - | 0.7868 | 78.68% |
| P-glycoprotein substrate | - | 0.6942 | 69.42% |
| CYP3A4 substrate | + | 0.6778 | 67.78% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.7250 | 72.50% |
| CYP2C9 inhibition | - | 0.9053 | 90.53% |
| CYP2C19 inhibition | - | 0.9063 | 90.63% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.7756 | 77.56% |
| CYP2C8 inhibition | - | 0.6066 | 60.66% |
| CYP inhibitory promiscuity | - | 0.9649 | 96.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6220 | 62.20% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9594 | 95.94% |
| Skin irritation | - | 0.6139 | 61.39% |
| Skin corrosion | - | 0.8835 | 88.35% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5639 | 56.39% |
| skin sensitisation | - | 0.9058 | 90.58% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5266 | 52.66% |
| Acute Oral Toxicity (c) | I | 0.5127 | 51.27% |
| Estrogen receptor binding | + | 0.8619 | 86.19% |
| Androgen receptor binding | + | 0.7028 | 70.28% |
| Thyroid receptor binding | + | 0.5387 | 53.87% |
| Glucocorticoid receptor binding | + | 0.7452 | 74.52% |
| Aromatase binding | + | 0.7225 | 72.25% |
| PPAR gamma | + | 0.5545 | 55.45% |
| Honey bee toxicity | - | 0.8070 | 80.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.78% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.28% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.62% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.10% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.09% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.56% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.64% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.99% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.24% | 93.04% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.80% | 85.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.93% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.72% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.46% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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