9-(6-hydroxyhex-4-enyl)-5-octyl-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid
| Internal ID | ca2c8029-556d-461e-a298-d8c84513a6fd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 9-(6-hydroxyhex-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/C27H38O8/c1-2-3-4-5-6-10-13-19-17-21-20(26(33)35-27(21)34)15-18(12-9-7-8-11-14-28)16-22(24(29)30)23(19)25(31)32/h8,11,18-19,28H,2-7,9-10,12-17H2,1H3,(H,29,30)(H,31,32) |
| InChI Key | DNJJFLDGXGVLGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O8 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 9-(6-hydroxyhex-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/ef2a0f10-8714-11ee-878a-d99196f71aa2.jpg "2D Structure of 9-(6-hydroxyhex-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 | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.8274 | 82.74% |
| Blood Brain Barrier | + | 0.6517 | 65.17% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6811 | 68.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8227 | 82.27% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5637 | 56.37% |
| BSEP inhibitior | + | 0.5909 | 59.09% |
| P-glycoprotein inhibitior | - | 0.5100 | 51.00% |
| P-glycoprotein substrate | - | 0.6150 | 61.50% |
| CYP3A4 substrate | + | 0.5759 | 57.59% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8943 | 89.43% |
| CYP3A4 inhibition | - | 0.5522 | 55.22% |
| CYP2C9 inhibition | - | 0.7806 | 78.06% |
| CYP2C19 inhibition | - | 0.8069 | 80.69% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | + | 0.5443 | 54.43% |
| CYP2C8 inhibition | + | 0.4815 | 48.15% |
| CYP inhibitory promiscuity | - | 0.8611 | 86.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5863 | 58.63% |
| Eye corrosion | - | 0.9678 | 96.78% |
| Eye irritation | - | 0.7844 | 78.44% |
| Skin irritation | - | 0.5621 | 56.21% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5468 | 54.68% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6757 | 67.57% |
| skin sensitisation | - | 0.8652 | 86.52% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6836 | 68.36% |
| Acute Oral Toxicity (c) | III | 0.5413 | 54.13% |
| Estrogen receptor binding | + | 0.8134 | 81.34% |
| Androgen receptor binding | + | 0.6785 | 67.85% |
| Thyroid receptor binding | - | 0.6279 | 62.79% |
| Glucocorticoid receptor binding | + | 0.5951 | 59.51% |
| Aromatase binding | - | 0.7137 | 71.37% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9610 | 96.10% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6582 | 65.82% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 96.50% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.05% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.02% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.59% | 93.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.56% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.01% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.24% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.54% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.14% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.03% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.98% | 95.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.69% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.64% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.43% | 89.34% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.45% | 92.62% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.12% | 91.81% |
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 | 162814059 |
| LOTUS | LTS0268950 |
| wikiData | Q103818544 |