Concrescenin A
| Internal ID | 4ce3e3af-40bf-47ef-8d9c-a020953bcbd4 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate |
| SMILES (Canonical) | CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)C4=CC=CC=C4 |
| SMILES (Isomeric) | CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)O)C3=CC=C(C=C3)O)OC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C27H20O8/c1-15(28)34-25-21(16-7-11-19(29)12-8-16)23(31)24(32)22(17-9-13-20(30)14-10-17)26(25)35-27(33)18-5-3-2-4-6-18/h2-14,29-32H,1H3 |
| InChI Key | VUWNREQSWVHNOP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H20O8 |
| Molecular Weight | 472.40 g/mol |
| Exact Mass | 472.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| (2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl) benzoate |
| [2-acetyloxy-4,5-dihydroxy-3,6-bis(4-hydroxyphenyl)phenyl] benzoate |
| RefChem:127678 |
| CHEMBL5179240 |
| CHEBI:202476 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9580 | 95.80% |
| Caco-2 | - | 0.8477 | 84.77% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9228 | 92.28% |
| OATP2B1 inhibitior | - | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.8549 | 85.49% |
| OATP1B3 inhibitior | + | 0.9138 | 91.38% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8219 | 82.19% |
| P-glycoprotein inhibitior | + | 0.6055 | 60.55% |
| P-glycoprotein substrate | - | 0.9395 | 93.95% |
| CYP3A4 substrate | - | 0.5310 | 53.10% |
| CYP2C9 substrate | - | 0.7484 | 74.84% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.9714 | 97.14% |
| CYP2C9 inhibition | - | 0.5198 | 51.98% |
| CYP2C19 inhibition | - | 0.9137 | 91.37% |
| CYP2D6 inhibition | - | 0.9559 | 95.59% |
| CYP1A2 inhibition | - | 0.6919 | 69.19% |
| CYP2C8 inhibition | + | 0.8945 | 89.45% |
| CYP inhibitory promiscuity | - | 0.8598 | 85.98% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7308 | 73.08% |
| Carcinogenicity (trinary) | Non-required | 0.5966 | 59.66% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | + | 0.6398 | 63.98% |
| Skin irritation | - | 0.6725 | 67.25% |
| Skin corrosion | - | 0.8482 | 84.82% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4105 | 41.05% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8811 | 88.11% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5913 | 59.13% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | + | 0.9039 | 90.39% |
| Thyroid receptor binding | - | 0.5683 | 56.83% |
| Glucocorticoid receptor binding | + | 0.6863 | 68.63% |
| Aromatase binding | - | 0.5925 | 59.25% |
| PPAR gamma | + | 0.5781 | 57.81% |
| Honey bee toxicity | - | 0.9025 | 90.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 | 96.17% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.32% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.23% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.87% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.54% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.40% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.25% | 99.17% |
| CHEMBL4267 | P37173 | TGF-beta receptor type II | 84.41% | 88.18% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.30% | 97.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.93% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.76% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584566 |
| LOTUS | LTS0003772 |
| wikiData | Q77371596 |