7beta-Hydroxybufalin
| Internal ID | b824443d-dffc-4657-8add-b7f0813ebe3b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[(3S,5S,7S,8S,9S,10S,13R,14S,17R)-3,7,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| SMILES (Canonical) | CC12CCC(CC1CC(C3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C[C@H]1C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O |
| InChI | InChI=1S/C24H34O5/c1-22-8-5-16(25)11-15(22)12-19(26)21-18(22)6-9-23(2)17(7-10-24(21,23)28)14-3-4-20(27)29-13-14/h3-4,13,15-19,21,25-26,28H,5-12H2,1-2H3/t15-,16-,17+,18-,19-,21-,22-,23+,24-/m0/s1 |
| InChI Key | IZQUQFWHNJERCJ-XKPFVIKISA-N |
| Popularity | 0 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 | 2.60 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 20143-97-9 |
| SCHEMBL1483968 |
| AKOS040760251 |
| (3| cent,5|A,7|A)-3,7,14-trihydroxybufa-20,22-dienolide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | - | 0.6912 | 69.12% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7273 | 72.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8246 | 82.46% |
| OATP1B3 inhibitior | + | 0.9065 | 90.65% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8858 | 88.58% |
| BSEP inhibitior | + | 0.6988 | 69.88% |
| P-glycoprotein inhibitior | - | 0.7123 | 71.23% |
| P-glycoprotein substrate | - | 0.7740 | 77.40% |
| CYP3A4 substrate | + | 0.7162 | 71.62% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | + | 0.5126 | 51.26% |
| CYP2C9 inhibition | - | 0.8857 | 88.57% |
| CYP2C19 inhibition | - | 0.9088 | 90.88% |
| CYP2D6 inhibition | - | 0.9440 | 94.40% |
| CYP1A2 inhibition | - | 0.6944 | 69.44% |
| CYP2C8 inhibition | - | 0.5962 | 59.62% |
| CYP inhibitory promiscuity | - | 0.9247 | 92.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9683 | 96.83% |
| Skin irritation | - | 0.5695 | 56.95% |
| Skin corrosion | - | 0.9043 | 90.43% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3932 | 39.32% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5505 | 55.05% |
| skin sensitisation | - | 0.8999 | 89.99% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6671 | 66.71% |
| Acute Oral Toxicity (c) | I | 0.5473 | 54.73% |
| Estrogen receptor binding | + | 0.8564 | 85.64% |
| Androgen receptor binding | + | 0.7718 | 77.18% |
| Thyroid receptor binding | + | 0.5704 | 57.04% |
| Glucocorticoid receptor binding | + | 0.7042 | 70.42% |
| Aromatase binding | + | 0.7072 | 70.72% |
| PPAR gamma | + | 0.6402 | 64.02% |
| Honey bee toxicity | - | 0.8006 | 80.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 | 94.98% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.96% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.18% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.67% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.65% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.32% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.81% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.89% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.59% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.67% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.18% | 90.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.05% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.63% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.94% | 90.71% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.19% | 88.42% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.13% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 67050381 |
| LOTUS | LTS0057490 |
| wikiData | Q104200773 |