Chaetocyclinone B
| Internal ID | 5d740a34-b99e-4359-aa3c-0978273f4d55 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives |
| IUPAC Name | methyl 6-hydroxy-7-methoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O7/c1-7-4-10-9(6-22-7)13(17)12-8(16(19)21-3)5-11(20-2)14(18)15(12)23-10/h4-5,18H,6H2,1-3H3 |
| InChI Key | TURYTCNCTQTGRQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H14O7 |
| Molecular Weight | 318.28 g/mol |
| Exact Mass | 318.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:192287 |
| methyl 6-hydroxy-7-methoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylate |
| methyl 6-hydroxy-7-methoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b][1]benzopyran-9-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | + | 0.7336 | 73.36% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6703 | 67.03% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9098 | 90.98% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7120 | 71.20% |
| P-glycoprotein inhibitior | - | 0.6526 | 65.26% |
| P-glycoprotein substrate | - | 0.6340 | 63.40% |
| CYP3A4 substrate | + | 0.5646 | 56.46% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.7084 | 70.84% |
| CYP2C9 inhibition | - | 0.8789 | 87.89% |
| CYP2C19 inhibition | - | 0.6561 | 65.61% |
| CYP2D6 inhibition | - | 0.8732 | 87.32% |
| CYP1A2 inhibition | - | 0.5797 | 57.97% |
| CYP2C8 inhibition | + | 0.5378 | 53.78% |
| CYP inhibitory promiscuity | - | 0.6800 | 68.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6276 | 62.76% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | + | 0.7930 | 79.30% |
| Skin irritation | - | 0.7451 | 74.51% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | + | 0.5536 | 55.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7887 | 78.87% |
| Micronuclear | + | 0.6274 | 62.74% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | - | 0.8072 | 80.72% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7703 | 77.03% |
| Acute Oral Toxicity (c) | II | 0.4815 | 48.15% |
| Estrogen receptor binding | + | 0.8520 | 85.20% |
| Androgen receptor binding | + | 0.5775 | 57.75% |
| Thyroid receptor binding | - | 0.6188 | 61.88% |
| Glucocorticoid receptor binding | + | 0.8864 | 88.64% |
| Aromatase binding | + | 0.8165 | 81.65% |
| PPAR gamma | + | 0.7259 | 72.59% |
| Honey bee toxicity | - | 0.8468 | 84.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 | 99.18% | 91.11% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 95.00% | 98.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.54% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.57% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.18% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.74% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.67% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.75% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.76% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.77% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.72% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.95% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.40% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.18% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.66% | 93.65% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.56% | 92.29% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.76% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.18% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16655651 |
| LOTUS | LTS0039143 |
| wikiData | Q77419859 |