6a-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylic acid
| Internal ID | c74ce2aa-a638-47c7-b08d-41f979d445c8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 6a-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylic acid |
| SMILES (Canonical) | C1CC2(COCC2(C1O)C(=O)O)CC(=O)C3=C(C=CC(=C3)O)O |
| SMILES (Isomeric) | C1CC2(COCC2(C1O)C(=O)O)CC(=O)C3=C(C=CC(=C3)O)O |
| InChI | InChI=1S/C16H18O7/c17-9-1-2-11(18)10(5-9)12(19)6-15-4-3-13(20)16(15,14(21)22)8-23-7-15/h1-2,5,13,17-18,20H,3-4,6-8H2,(H,21,22) |
| InChI Key | HQBFPRYHRGQEDT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O7 |
| Molecular Weight | 322.31 g/mol |
| Exact Mass | 322.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6a-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8a5b3960-817b-11ee-b981-7138aeb2a653.jpg "2D Structure of 6a-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-4-hydroxy-3,4,5,6-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9310 | 93.10% |
| Caco-2 | - | 0.7700 | 77.00% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7895 | 78.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8750 | 87.50% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7519 | 75.19% |
| P-glycoprotein inhibitior | - | 0.9341 | 93.41% |
| P-glycoprotein substrate | - | 0.7711 | 77.11% |
| CYP3A4 substrate | + | 0.5146 | 51.46% |
| CYP2C9 substrate | - | 0.5992 | 59.92% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.8842 | 88.42% |
| CYP2C9 inhibition | - | 0.8792 | 87.92% |
| CYP2C19 inhibition | - | 0.7946 | 79.46% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.8346 | 83.46% |
| CYP2C8 inhibition | + | 0.4827 | 48.27% |
| CYP inhibitory promiscuity | - | 0.9640 | 96.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5831 | 58.31% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | + | 0.7090 | 70.90% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6153 | 61.53% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | - | 0.5494 | 54.94% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5811 | 58.11% |
| Acute Oral Toxicity (c) | III | 0.5811 | 58.11% |
| Estrogen receptor binding | + | 0.9059 | 90.59% |
| Androgen receptor binding | + | 0.6353 | 63.53% |
| Thyroid receptor binding | - | 0.4912 | 49.12% |
| Glucocorticoid receptor binding | + | 0.7512 | 75.12% |
| Aromatase binding | + | 0.6918 | 69.18% |
| PPAR gamma | + | 0.8055 | 80.55% |
| Honey bee toxicity | - | 0.9129 | 91.29% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8766 | 87.66% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.52% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.68% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.11% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.01% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.96% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.69% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.20% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.88% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.61% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.76% | 90.24% |
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 | 163041498 |
| LOTUS | LTS0212722 |
| wikiData | Q104168225 |