Hanabiratakelide C
| Internal ID | 0a0eb083-9793-47b7-bfea-37a8f205c44c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | 4,5,6-trihydroxy-7-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O6/c1-14-8-4-3(2-15-9(4)13)5(10)6(11)7(8)12/h10-12H,2H2,1H3 |
| InChI Key | QLTQFCMMGBXFCE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H8O6 |
| Molecular Weight | 212.16 g/mol |
| Exact Mass | 212.03208797 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8734 | 87.34% |
| Caco-2 | - | 0.8360 | 83.60% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6419 | 64.19% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9493 | 94.93% |
| OATP1B3 inhibitior | + | 0.9693 | 96.93% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9263 | 92.63% |
| P-glycoprotein inhibitior | - | 0.9321 | 93.21% |
| P-glycoprotein substrate | - | 0.9645 | 96.45% |
| CYP3A4 substrate | - | 0.5708 | 57.08% |
| CYP2C9 substrate | - | 0.7924 | 79.24% |
| CYP2D6 substrate | - | 0.8288 | 82.88% |
| CYP3A4 inhibition | - | 0.8395 | 83.95% |
| CYP2C9 inhibition | - | 0.7362 | 73.62% |
| CYP2C19 inhibition | - | 0.7465 | 74.65% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | + | 0.5860 | 58.60% |
| CYP2C8 inhibition | - | 0.9363 | 93.63% |
| CYP inhibitory promiscuity | - | 0.6832 | 68.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5759 | 57.59% |
| Eye corrosion | - | 0.9715 | 97.15% |
| Eye irritation | + | 0.9513 | 95.13% |
| Skin irritation | - | 0.6897 | 68.97% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6494 | 64.94% |
| Micronuclear | + | 0.6955 | 69.55% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7937 | 79.37% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6025 | 60.25% |
| Acute Oral Toxicity (c) | III | 0.5919 | 59.19% |
| Estrogen receptor binding | + | 0.6113 | 61.13% |
| Androgen receptor binding | - | 0.5985 | 59.85% |
| Thyroid receptor binding | - | 0.7672 | 76.72% |
| Glucocorticoid receptor binding | + | 0.6613 | 66.13% |
| Aromatase binding | - | 0.8041 | 80.41% |
| PPAR gamma | - | 0.6819 | 68.19% |
| Honey bee toxicity | - | 0.9398 | 93.98% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8325 | 83.25% |
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 | 97.52% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 96.27% | 98.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.80% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.86% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.76% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.35% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.75% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.49% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.47% | 98.75% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.34% | 95.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46927894 |
| LOTUS | LTS0149143 |
| wikiData | Q77498881 |