4-[[5-Hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid
| Internal ID | b93f22db-898a-4d5c-b786-d1496f5965aa |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 4-[[5-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O8/c1-26-11-9-17(35-22(32)8-6-20(29)30)13-16(26)4-5-19-18(26)10-12-27(2)23(15-3-7-21(31)34-14-15)24(33)25-28(19,27)36-25/h3,7,14,16-19,23-25,33H,4-6,8-13H2,1-2H3,(H,29,30) |
| InChI Key | ZIQZTJFREABBOO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H36O8 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[[5-Hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ad213c20-8310-11ee-9420-f5e5db79761b.jpg "2D Structure of 4-[[5-Hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9511 | 95.11% |
| Caco-2 | - | 0.7966 | 79.66% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8130 | 81.30% |
| OATP2B1 inhibitior | - | 0.7085 | 70.85% |
| OATP1B1 inhibitior | + | 0.8032 | 80.32% |
| OATP1B3 inhibitior | - | 0.2649 | 26.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9037 | 90.37% |
| BSEP inhibitior | + | 0.7354 | 73.54% |
| P-glycoprotein inhibitior | - | 0.4391 | 43.91% |
| P-glycoprotein substrate | - | 0.6120 | 61.20% |
| CYP3A4 substrate | + | 0.7265 | 72.65% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.5131 | 51.31% |
| CYP2C9 inhibition | - | 0.8374 | 83.74% |
| CYP2C19 inhibition | - | 0.8584 | 85.84% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.8208 | 82.08% |
| CYP2C8 inhibition | + | 0.6306 | 63.06% |
| CYP inhibitory promiscuity | - | 0.9115 | 91.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5747 | 57.47% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9468 | 94.68% |
| Skin irritation | - | 0.6541 | 65.41% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3656 | 36.56% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5635 | 56.35% |
| skin sensitisation | - | 0.9066 | 90.66% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7770 | 77.70% |
| Acute Oral Toxicity (c) | I | 0.5562 | 55.62% |
| Estrogen receptor binding | + | 0.8470 | 84.70% |
| Androgen receptor binding | + | 0.7453 | 74.53% |
| Thyroid receptor binding | - | 0.5119 | 51.19% |
| Glucocorticoid receptor binding | + | 0.7966 | 79.66% |
| Aromatase binding | + | 0.7937 | 79.37% |
| PPAR gamma | + | 0.6556 | 65.56% |
| Honey bee toxicity | - | 0.7470 | 74.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 98.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.54% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.53% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.96% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.02% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.52% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.06% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.00% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.77% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.59% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.73% | 94.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.69% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.64% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.09% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.34% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.12% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162905119 |
| LOTUS | LTS0116991 |
| wikiData | Q105377410 |