Skeletocutin N
| Internal ID | 5fb345d0-5763-4d64-8a35-6b27242a569b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O6/c1-23-25(29(33)35-27(23)31)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26-24(2)28(32)36-30(26)34/h3-22H2,1-2H3 |
| InChI Key | FYTKDXOUMFJNNY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O6 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 10.60 |
| Atomic LogP (AlogP) | 7.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 21 |
| 3-methyl-4-(20-(4-methyl-2,5-dioxofuran-3-yl)icosyl)furan-2,5-dione |
| 3-methyl-4-[20-(4-methyl-2,5-dioxofuran-3-yl)icosyl]furan-2,5-dione |
| RefChem:183336 |
| CHEBI:211951 |
| 3-methyl-4-[20-(4-methyl-2,5-dioxouran-3-yl)icosyl]uran-2,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | - | 0.6813 | 68.13% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7168 | 71.68% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8331 | 83.31% |
| P-glycoprotein inhibitior | + | 0.6369 | 63.69% |
| P-glycoprotein substrate | - | 0.9674 | 96.74% |
| CYP3A4 substrate | - | 0.5915 | 59.15% |
| CYP2C9 substrate | + | 0.6202 | 62.02% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.8952 | 89.52% |
| CYP2C9 inhibition | - | 0.8134 | 81.34% |
| CYP2C19 inhibition | - | 0.8010 | 80.10% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | - | 0.5789 | 57.89% |
| CYP2C8 inhibition | - | 0.9675 | 96.75% |
| CYP inhibitory promiscuity | - | 0.8644 | 86.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8553 | 85.53% |
| Carcinogenicity (trinary) | Non-required | 0.6304 | 63.04% |
| Eye corrosion | - | 0.8379 | 83.79% |
| Eye irritation | - | 0.5788 | 57.88% |
| Skin irritation | + | 0.5290 | 52.90% |
| Skin corrosion | - | 0.8909 | 89.09% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4882 | 48.82% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6734 | 67.34% |
| skin sensitisation | - | 0.7953 | 79.53% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6076 | 60.76% |
| Acute Oral Toxicity (c) | III | 0.7392 | 73.92% |
| Estrogen receptor binding | - | 0.6165 | 61.65% |
| Androgen receptor binding | + | 0.6334 | 63.34% |
| Thyroid receptor binding | - | 0.6242 | 62.42% |
| Glucocorticoid receptor binding | - | 0.5278 | 52.78% |
| Aromatase binding | - | 0.6331 | 63.31% |
| PPAR gamma | + | 0.6016 | 60.16% |
| Honey bee toxicity | - | 0.9743 | 97.43% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.22% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.66% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.64% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.99% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.33% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.96% | 99.23% |
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 | 146683549 |
| LOTUS | LTS0215174 |
| wikiData | Q105004716 |