10-Butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
| Internal ID | 088244a6-6238-45cb-bb3f-a1f914b3ba3d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 10-butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O6/c1-3-5-7-9-14-13(8-6-4-2)12-17-15(19(23)27-21(17)25)10-11-16-18(14)22(26)28-20(16)24/h13-14H,3-12H2,1-2H3 |
| InChI Key | LCWOOBCFNMICPG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 10-Butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/10-butyl-9-pentyl-614-dioxatricyclo1030048pentadeca-11248-diene-571315-tetrone.jpg "2D Structure of 10-Butyl-9-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6999 | 69.99% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5867 | 58.67% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7516 | 75.16% |
| P-glycoprotein inhibitior | - | 0.5264 | 52.64% |
| P-glycoprotein substrate | - | 0.7221 | 72.21% |
| CYP3A4 substrate | - | 0.5422 | 54.22% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | - | 0.7036 | 70.36% |
| CYP2C9 inhibition | - | 0.7812 | 78.12% |
| CYP2C19 inhibition | - | 0.8014 | 80.14% |
| CYP2D6 inhibition | - | 0.8911 | 89.11% |
| CYP1A2 inhibition | + | 0.6051 | 60.51% |
| CYP2C8 inhibition | - | 0.7456 | 74.56% |
| CYP inhibitory promiscuity | - | 0.8412 | 84.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5589 | 55.89% |
| Eye corrosion | - | 0.9046 | 90.46% |
| Eye irritation | - | 0.5659 | 56.59% |
| Skin irritation | + | 0.5141 | 51.41% |
| Skin corrosion | - | 0.8773 | 87.73% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6603 | 66.03% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.7511 | 75.11% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5949 | 59.49% |
| Estrogen receptor binding | - | 0.5281 | 52.81% |
| Androgen receptor binding | + | 0.7826 | 78.26% |
| Thyroid receptor binding | - | 0.6188 | 61.88% |
| Glucocorticoid receptor binding | + | 0.6838 | 68.38% |
| Aromatase binding | - | 0.8238 | 82.38% |
| PPAR gamma | + | 0.5373 | 53.73% |
| Honey bee toxicity | - | 0.9514 | 95.14% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6482 | 64.82% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.04% | 98.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.11% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.86% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.23% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.20% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.05% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.42% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.23% | 94.45% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.15% | 91.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.08% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.50% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.43% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 80.36% | 89.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.35% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.32% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.31% | 97.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.03% | 92.08% |
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 | 162933028 |
| LOTUS | LTS0037388 |
| wikiData | Q105150032 |