Cyathuscavin A
| Internal ID | 21688409-48a0-4434-b4ac-e86bb1ac202a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | 9,10-dihydroxy-8-methoxy-1-oxo-3-[(E)-prop-1-enyl]-6H-pyrano[4,3-c]isochromene-7-carboxylic acid |
| SMILES (Canonical) | CC=CC1=CC2=C(C3=C(CO2)C(=C(C(=C3O)O)OC)C(=O)O)C(=O)O1 |
| SMILES (Isomeric) | C/C=C/C1=CC2=C(C3=C(CO2)C(=C(C(=C3O)O)OC)C(=O)O)C(=O)O1 |
| InChI | InChI=1S/C17H14O8/c1-3-4-7-5-9-12(17(22)25-7)10-8(6-24-9)11(16(20)21)15(23-2)14(19)13(10)18/h3-5,18-19H,6H2,1-2H3,(H,20,21)/b4-3+ |
| InChI Key | PBCHQXZFXJSKDT-ONEGZZNKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H14O8 |
| Molecular Weight | 346.30 g/mol |
| Exact Mass | 346.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL519622 |
| 9,10-dihydroxy-8-methoxy-1-oxo-3-[(E)-prop-1-enyl]-6H-pyrano[4,3-c]isochromene-7-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7214 | 72.14% |
| Caco-2 | - | 0.6812 | 68.12% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6969 | 69.69% |
| OATP2B1 inhibitior | - | 0.7075 | 70.75% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9679 | 96.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8754 | 87.54% |
| P-glycoprotein inhibitior | - | 0.7296 | 72.96% |
| P-glycoprotein substrate | - | 0.8202 | 82.02% |
| CYP3A4 substrate | + | 0.5208 | 52.08% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.7524 | 75.24% |
| CYP2C9 inhibition | - | 0.5177 | 51.77% |
| CYP2C19 inhibition | - | 0.5718 | 57.18% |
| CYP2D6 inhibition | - | 0.7800 | 78.00% |
| CYP1A2 inhibition | - | 0.7227 | 72.27% |
| CYP2C8 inhibition | - | 0.6148 | 61.48% |
| CYP inhibitory promiscuity | - | 0.7146 | 71.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6254 | 62.54% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | + | 0.6562 | 65.62% |
| Skin irritation | - | 0.7653 | 76.53% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4578 | 45.78% |
| Micronuclear | + | 0.7774 | 77.74% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7862 | 78.62% |
| Acute Oral Toxicity (c) | III | 0.5270 | 52.70% |
| Estrogen receptor binding | + | 0.8248 | 82.48% |
| Androgen receptor binding | + | 0.6321 | 63.21% |
| Thyroid receptor binding | - | 0.7232 | 72.32% |
| Glucocorticoid receptor binding | + | 0.8244 | 82.44% |
| Aromatase binding | - | 0.5778 | 57.78% |
| PPAR gamma | + | 0.7079 | 70.79% |
| Honey bee toxicity | - | 0.8819 | 88.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9720 | 97.20% |
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 | 99.30% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.20% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.96% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 91.77% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.32% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.44% | 95.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.15% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.10% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.65% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.26% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.57% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.53% | 96.77% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.62% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.33% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.67% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.20% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.88% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.62% | 95.50% |
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 | 24894005 |
| LOTUS | LTS0261195 |
| wikiData | Q77503583 |