12beta-Hydroxyresibufogenin
| Internal ID | 0b92a9c0-7507-4977-bbf0-0dcd76401fdc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[(1R,2S,4R,6R,7S,8R,10S,11S,14S,16R)-8,14-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one |
| SMILES (Canonical) | CC12CCC(CC1CCC3C2CC(C4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O |
| InChI | InChI=1S/C24H32O5/c1-22-8-7-15(25)9-14(22)4-5-16-18(22)10-19(26)23(2)17(11-20-24(16,23)29-20)13-3-6-21(27)28-12-13/h3,6,12,14-20,25-26H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,18+,19-,20-,22+,23+,24-/m1/s1 |
| InChI Key | DUDKFSOZKFNNCE-FEHGIAQLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL456431 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.6916 | 69.16% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7962 | 79.62% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8394 | 83.94% |
| OATP1B3 inhibitior | + | 0.8443 | 84.43% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8608 | 86.08% |
| BSEP inhibitior | + | 0.6343 | 63.43% |
| P-glycoprotein inhibitior | - | 0.6850 | 68.50% |
| P-glycoprotein substrate | - | 0.6479 | 64.79% |
| CYP3A4 substrate | + | 0.7127 | 71.27% |
| CYP2C9 substrate | - | 0.6106 | 61.06% |
| CYP2D6 substrate | - | 0.8198 | 81.98% |
| CYP3A4 inhibition | - | 0.5140 | 51.40% |
| CYP2C9 inhibition | - | 0.8437 | 84.37% |
| CYP2C19 inhibition | - | 0.8809 | 88.09% |
| CYP2D6 inhibition | - | 0.9398 | 93.98% |
| CYP1A2 inhibition | - | 0.7185 | 71.85% |
| CYP2C8 inhibition | - | 0.6002 | 60.02% |
| CYP inhibitory promiscuity | - | 0.9498 | 94.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5223 | 52.23% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9773 | 97.73% |
| Skin irritation | - | 0.6156 | 61.56% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | - | 0.6624 | 66.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3775 | 37.75% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5507 | 55.07% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5977 | 59.77% |
| Acute Oral Toxicity (c) | I | 0.4144 | 41.44% |
| Estrogen receptor binding | + | 0.8615 | 86.15% |
| Androgen receptor binding | + | 0.7232 | 72.32% |
| Thyroid receptor binding | + | 0.5946 | 59.46% |
| Glucocorticoid receptor binding | + | 0.7585 | 75.85% |
| Aromatase binding | + | 0.7518 | 75.18% |
| PPAR gamma | + | 0.7890 | 78.90% |
| Honey bee toxicity | - | 0.8240 | 82.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9826 | 98.26% |
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 | 95.24% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.27% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.86% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.97% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.86% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.78% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.37% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.29% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.92% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.34% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.53% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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