Desacetylcinobufaginol
| Internal ID | e11a1407-a045-42a8-a940-9d06b57f58e7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-5,14-dihydroxy-11-(hydroxymethyl)-7-methyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one |
| SMILES (Canonical) | CC12CCC3C(C14C(O4)C(C2C5=COC(=O)C=C5)O)CCC6C3(CCC(C6)O)CO |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)[C@@H]([C@@H]2C5=COC(=O)C=C5)O)CC[C@H]6[C@@]3(CC[C@@H](C6)O)CO |
| InChI | InChI=1S/C24H32O6/c1-22-8-7-16-17(4-3-14-10-15(26)6-9-23(14,16)12-25)24(22)21(30-24)20(28)19(22)13-2-5-18(27)29-11-13/h2,5,11,14-17,19-21,25-26,28H,3-4,6-10,12H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1 |
| InChI Key | XDCJWJYMHNAEQH-DFJCLZAPSA-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) | 99.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 19-hydroxydesacetylcinobufagin |
| CHEMBL518554 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | - | 0.7803 | 78.03% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7982 | 79.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7958 | 79.58% |
| OATP1B3 inhibitior | + | 0.8906 | 89.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7923 | 79.23% |
| BSEP inhibitior | - | 0.5732 | 57.32% |
| P-glycoprotein inhibitior | - | 0.7431 | 74.31% |
| P-glycoprotein substrate | - | 0.6534 | 65.34% |
| CYP3A4 substrate | + | 0.7010 | 70.10% |
| CYP2C9 substrate | - | 0.7967 | 79.67% |
| CYP2D6 substrate | - | 0.8266 | 82.66% |
| CYP3A4 inhibition | - | 0.5745 | 57.45% |
| CYP2C9 inhibition | - | 0.8253 | 82.53% |
| CYP2C19 inhibition | - | 0.8317 | 83.17% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.8089 | 80.89% |
| CYP2C8 inhibition | + | 0.6415 | 64.15% |
| CYP inhibitory promiscuity | - | 0.9215 | 92.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5264 | 52.64% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9841 | 98.41% |
| Skin irritation | - | 0.6629 | 66.29% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6896 | 68.96% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5868 | 58.68% |
| skin sensitisation | - | 0.9049 | 90.49% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.3748 | 37.48% |
| Estrogen receptor binding | + | 0.8806 | 88.06% |
| Androgen receptor binding | + | 0.7864 | 78.64% |
| Thyroid receptor binding | + | 0.5343 | 53.43% |
| Glucocorticoid receptor binding | + | 0.6957 | 69.57% |
| Aromatase binding | + | 0.7842 | 78.42% |
| PPAR gamma | + | 0.6679 | 66.79% |
| Honey bee toxicity | - | 0.7918 | 79.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9478 | 94.78% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.50% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.59% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.85% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.24% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.61% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.36% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.02% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.84% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.42% | 93.99% |
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compound!
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