19-Oxodesacetylcinobufagin
| Internal ID | 24497e13-8985-4858-afa0-7730af80f528 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-5,14-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde |
| SMILES (Canonical) | CC12CCC3C(C14C(O4)C(C2C5=COC(=O)C=C5)O)CCC6C3(CCC(C6)O)C=O |
| 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)C=O |
| InChI | InChI=1S/C24H30O6/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/h2,5,11-12,14-17,19-21,26,28H,3-4,6-10H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1 |
| InChI Key | JNBBHUNHDKWCIR-DFJCLZAPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9629 | 96.29% |
| Caco-2 | - | 0.7639 | 76.39% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8084 | 80.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7969 | 79.69% |
| OATP1B3 inhibitior | + | 0.8266 | 82.66% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8608 | 86.08% |
| BSEP inhibitior | + | 0.6937 | 69.37% |
| P-glycoprotein inhibitior | - | 0.6143 | 61.43% |
| P-glycoprotein substrate | - | 0.6457 | 64.57% |
| CYP3A4 substrate | + | 0.7048 | 70.48% |
| CYP2C9 substrate | - | 0.7967 | 79.67% |
| CYP2D6 substrate | - | 0.8236 | 82.36% |
| CYP3A4 inhibition | - | 0.5841 | 58.41% |
| CYP2C9 inhibition | - | 0.8629 | 86.29% |
| CYP2C19 inhibition | - | 0.8547 | 85.47% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.7274 | 72.74% |
| CYP2C8 inhibition | + | 0.7061 | 70.61% |
| CYP inhibitory promiscuity | - | 0.9777 | 97.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4531 | 45.31% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | - | 0.6105 | 61.05% |
| Skin corrosion | - | 0.8918 | 89.18% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6590 | 65.90% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5069 | 50.69% |
| skin sensitisation | - | 0.8921 | 89.21% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7876 | 78.76% |
| Acute Oral Toxicity (c) | I | 0.3868 | 38.68% |
| Estrogen receptor binding | + | 0.9451 | 94.51% |
| Androgen receptor binding | + | 0.7831 | 78.31% |
| Thyroid receptor binding | + | 0.5556 | 55.56% |
| Glucocorticoid receptor binding | + | 0.7867 | 78.67% |
| Aromatase binding | + | 0.7740 | 77.40% |
| PPAR gamma | + | 0.6736 | 67.36% |
| Honey bee toxicity | - | 0.7848 | 78.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.13% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.28% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.91% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.29% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.88% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.65% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.45% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.95% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.93% | 95.88% |
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