Cyathuscavin C
| Internal ID | 90446d99-9d15-4aee-8b80-7aa72e093a8f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | 6,9,10-trihydroxy-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(C(O2)O)C(=C(C(=C3O)O)OC)C(=O)O)C(=O)O1 |
| SMILES (Isomeric) | C/C=C/C1=CC2=C(C3=C(C(O2)O)C(=C(C(=C3O)O)OC)C(=O)O)C(=O)O1 |
| InChI | InChI=1S/C17H14O9/c1-3-4-6-5-7-8(16(22)25-6)9-10(17(23)26-7)11(15(20)21)14(24-2)13(19)12(9)18/h3-5,17-19,23H,1-2H3,(H,20,21)/b4-3+ |
| InChI Key | ZFHFTSQJDRLEMK-ONEGZZNKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H14O9 |
| Molecular Weight | 362.30 g/mol |
| Exact Mass | 362.06378202 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEMBL482275 |
| 6,9,10-trihydroxy-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 | + | 0.8686 | 86.86% |
| Caco-2 | - | 0.7721 | 77.21% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6552 | 65.52% |
| OATP2B1 inhibitior | - | 0.7078 | 70.78% |
| OATP1B1 inhibitior | + | 0.8291 | 82.91% |
| OATP1B3 inhibitior | + | 0.9692 | 96.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9236 | 92.36% |
| P-glycoprotein inhibitior | - | 0.6819 | 68.19% |
| P-glycoprotein substrate | - | 0.7656 | 76.56% |
| CYP3A4 substrate | + | 0.5459 | 54.59% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.7825 | 78.25% |
| CYP2C9 inhibition | - | 0.8260 | 82.60% |
| CYP2C19 inhibition | - | 0.6868 | 68.68% |
| CYP2D6 inhibition | - | 0.8782 | 87.82% |
| CYP1A2 inhibition | - | 0.7536 | 75.36% |
| CYP2C8 inhibition | - | 0.5659 | 56.59% |
| CYP inhibitory promiscuity | - | 0.7789 | 77.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4652 | 46.52% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.5742 | 57.42% |
| Skin irritation | - | 0.6938 | 69.38% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.5314 | 53.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5323 | 53.23% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8577 | 85.77% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8273 | 82.73% |
| Acute Oral Toxicity (c) | II | 0.4900 | 49.00% |
| Estrogen receptor binding | + | 0.7210 | 72.10% |
| Androgen receptor binding | + | 0.5294 | 52.94% |
| Thyroid receptor binding | - | 0.6869 | 68.69% |
| Glucocorticoid receptor binding | + | 0.8128 | 81.28% |
| Aromatase binding | - | 0.6425 | 64.25% |
| PPAR gamma | + | 0.5805 | 58.05% |
| Honey bee toxicity | - | 0.8502 | 85.02% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 | 98.68% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.74% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.32% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 92.24% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.82% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.95% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.17% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.29% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.14% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.37% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.51% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.28% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.27% | 94.73% |
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 | 24894010 |
| LOTUS | LTS0228595 |
| wikiData | Q77421177 |