Rhizopycnin C
| Internal ID | 00d95dce-491e-443b-a9df-7e01ebd339a1 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | (1R)-2-chloro-1,3,7-trihydroxy-9-methoxy-1-methylbenzo[c]chromene-4,6-dione |
| SMILES (Canonical) | CC1(C2=C(C(=O)C(=C1Cl)O)OC(=O)C3=C2C=C(C=C3O)OC)O |
| SMILES (Isomeric) | C[C@]1(C2=C(C(=O)C(=C1Cl)O)OC(=O)C3=C2C=C(C=C3O)OC)O |
| InChI | InChI=1S/C15H11ClO7/c1-15(21)9-6-3-5(22-2)4-7(17)8(6)14(20)23-12(9)10(18)11(19)13(15)16/h3-4,17,19,21H,1-2H3/t15-/m1/s1 |
| InChI Key | ATVFPTGTIZZMLF-OAHLLOKOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H11ClO7 |
| Molecular Weight | 338.69 g/mol |
| Exact Mass | 338.0193304 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL3926145 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9481 | 94.81% |
| Caco-2 | + | 0.6699 | 66.99% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5324 | 53.24% |
| OATP2B1 inhibitior | - | 0.7022 | 70.22% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9061 | 90.61% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6336 | 63.36% |
| P-glycoprotein inhibitior | - | 0.8504 | 85.04% |
| P-glycoprotein substrate | - | 0.7971 | 79.71% |
| CYP3A4 substrate | + | 0.6144 | 61.44% |
| CYP2C9 substrate | + | 0.6237 | 62.37% |
| CYP2D6 substrate | - | 0.8754 | 87.54% |
| CYP3A4 inhibition | - | 0.7237 | 72.37% |
| CYP2C9 inhibition | - | 0.6944 | 69.44% |
| CYP2C19 inhibition | - | 0.6548 | 65.48% |
| CYP2D6 inhibition | - | 0.8317 | 83.17% |
| CYP1A2 inhibition | - | 0.8065 | 80.65% |
| CYP2C8 inhibition | + | 0.5063 | 50.63% |
| CYP inhibitory promiscuity | + | 0.6123 | 61.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8568 | 85.68% |
| Carcinogenicity (trinary) | Danger | 0.6961 | 69.61% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.5201 | 52.01% |
| Skin irritation | - | 0.6851 | 68.51% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7885 | 78.85% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8006 | 80.06% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5098 | 50.98% |
| Acute Oral Toxicity (c) | III | 0.5232 | 52.32% |
| Estrogen receptor binding | + | 0.8141 | 81.41% |
| Androgen receptor binding | + | 0.7185 | 71.85% |
| Thyroid receptor binding | + | 0.6044 | 60.44% |
| Glucocorticoid receptor binding | + | 0.8888 | 88.88% |
| Aromatase binding | + | 0.6818 | 68.18% |
| PPAR gamma | + | 0.8844 | 88.44% |
| Honey bee toxicity | - | 0.7953 | 79.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 99.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.92% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.68% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.08% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.11% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.39% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.29% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.65% | 96.77% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.31% | 86.92% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 84.63% | 94.67% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.70% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.58% | 96.67% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.45% | 92.29% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.39% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.66% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.57% | 97.14% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.51% | 92.68% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.21% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.88% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.44% | 100.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.10% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.91% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.03% | 91.19% |
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 | 134141491 |
| LOTUS | LTS0250472 |
| wikiData | Q104918716 |