4-[[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 | 1d8217eb-3498-4f26-808c-8ed8ab7a8696 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 4-[[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) | CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)OC(=O)CCC(=O)O |
| SMILES (Isomeric) | CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)OC(=O)CCC(=O)O |
| InChI | InChI=1S/C28H36O7/c1-26-11-9-18(34-25(32)8-6-23(29)30)13-17(26)4-5-20-19(26)10-12-27(2)21(14-22-28(20,27)35-22)16-3-7-24(31)33-15-16/h3,7,15,17-22H,4-6,8-14H2,1-2H3,(H,29,30) |
| InChI Key | YXXPBOWOTJYHAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O7 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[[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/e0a21ad0-87e7-11ee-a4e2-755531d697bc.jpg "2D Structure of 4-[[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 | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.7618 | 76.18% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8487 | 84.87% |
| OATP2B1 inhibitior | - | 0.7061 | 70.61% |
| OATP1B1 inhibitior | + | 0.7826 | 78.26% |
| OATP1B3 inhibitior | + | 0.8113 | 81.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8287 | 82.87% |
| BSEP inhibitior | + | 0.7940 | 79.40% |
| P-glycoprotein inhibitior | + | 0.6344 | 63.44% |
| P-glycoprotein substrate | - | 0.6862 | 68.62% |
| CYP3A4 substrate | + | 0.7257 | 72.57% |
| CYP2C9 substrate | - | 0.7991 | 79.91% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | + | 0.5139 | 51.39% |
| CYP2C9 inhibition | - | 0.8434 | 84.34% |
| CYP2C19 inhibition | - | 0.8883 | 88.83% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.8913 | 89.13% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9232 | 92.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6366 | 63.66% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9481 | 94.81% |
| Skin irritation | - | 0.6778 | 67.78% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6923 | 69.23% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8920 | 89.20% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7476 | 74.76% |
| Acute Oral Toxicity (c) | III | 0.4131 | 41.31% |
| Estrogen receptor binding | + | 0.8585 | 85.85% |
| Androgen receptor binding | + | 0.7264 | 72.64% |
| Thyroid receptor binding | + | 0.5418 | 54.18% |
| Glucocorticoid receptor binding | + | 0.8334 | 83.34% |
| Aromatase binding | + | 0.7835 | 78.35% |
| PPAR gamma | + | 0.6833 | 68.33% |
| Honey bee toxicity | - | 0.7916 | 79.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 99.08% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.72% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.98% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.35% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.41% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.75% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.64% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.63% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.39% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.16% | 94.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.10% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.62% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.16% | 94.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.97% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.65% | 93.04% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.22% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.96% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.70% | 82.69% |
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 | 162962368 |
| LOTUS | LTS0201595 |
| wikiData | Q105368275 |