9-(6-acetyloxyhex-4-enyl)-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid
| Internal ID | 6600fd36-f584-4c20-8d0a-ae7241dc702a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 9-(6-acetyloxyhex-4-enyl)-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O9/c1-3-4-5-6-7-11-14-21-18-23-22(28(35)38-29(23)36)16-20(13-10-8-9-12-15-37-19(2)30)17-24(26(31)32)25(21)27(33)34/h9,12,20-21H,3-8,10-11,13-18H2,1-2H3,(H,31,32)(H,33,34) |
| InChI Key | VBECZCIXKOXEHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O9 |
| Molecular Weight | 532.60 g/mol |
| Exact Mass | 532.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 9-(6-acetyloxyhex-4-enyl)-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/051379e0-8536-11ee-b425-fb353f82117e.jpg "2D Structure of 9-(6-acetyloxyhex-4-enyl)-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.8070 | 80.70% |
| Blood Brain Barrier | + | 0.6839 | 68.39% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7545 | 75.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8193 | 81.93% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7070 | 70.70% |
| BSEP inhibitior | + | 0.7252 | 72.52% |
| P-glycoprotein inhibitior | + | 0.6601 | 66.01% |
| P-glycoprotein substrate | - | 0.5902 | 59.02% |
| CYP3A4 substrate | + | 0.6189 | 61.89% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | + | 0.5995 | 59.95% |
| CYP2C9 inhibition | - | 0.6939 | 69.39% |
| CYP2C19 inhibition | - | 0.7666 | 76.66% |
| CYP2D6 inhibition | - | 0.8513 | 85.13% |
| CYP1A2 inhibition | + | 0.6541 | 65.41% |
| CYP2C8 inhibition | + | 0.5863 | 58.63% |
| CYP inhibitory promiscuity | - | 0.7332 | 73.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6304 | 63.04% |
| Eye corrosion | - | 0.9710 | 97.10% |
| Eye irritation | - | 0.8112 | 81.12% |
| Skin irritation | - | 0.6163 | 61.63% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3986 | 39.86% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8596 | 85.96% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4308 | 43.08% |
| Estrogen receptor binding | + | 0.7500 | 75.00% |
| Androgen receptor binding | + | 0.6902 | 69.02% |
| Thyroid receptor binding | - | 0.6510 | 65.10% |
| Glucocorticoid receptor binding | + | 0.6089 | 60.89% |
| Aromatase binding | - | 0.6626 | 66.26% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9303 | 93.03% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6984 | 69.84% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.69% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.57% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.96% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.60% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.14% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.82% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.47% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.66% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.54% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.55% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.52% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.08% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.03% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.45% | 94.73% |
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 | 162923515 |
| LOTUS | LTS0131990 |
| wikiData | Q104199185 |