7-Chlororubrocashmeriquinone
| Internal ID | 198da0c1-090f-468e-919e-6f5a4d72458c |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 7-chloro-5,6-dihydroxy-2-methylbenzo[g]chromene-4,8,9-trione |
| SMILES (Canonical) | CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=C(C(=O)C3=O)Cl)O |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=C(C(=O)C3=O)Cl)O |
| InChI | InChI=1S/C14H7ClO6/c1-4-2-6(16)9-7(21-4)3-5-8(12(9)18)13(19)10(15)14(20)11(5)17/h2-3,18-19H,1H3 |
| InChI Key | ZVVULDFHXRGPEY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H7ClO6 |
| Molecular Weight | 306.65 g/mol |
| Exact Mass | 305.9931156 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 7-Chlororubrocashmeriquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | + | 0.6909 | 69.09% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5304 | 53.04% |
| OATP2B1 inhibitior | - | 0.7050 | 70.50% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9034 | 90.34% |
| P-glycoprotein inhibitior | - | 0.9091 | 90.91% |
| P-glycoprotein substrate | - | 0.9215 | 92.15% |
| CYP3A4 substrate | + | 0.5565 | 55.65% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | + | 0.5407 | 54.07% |
| CYP2C9 inhibition | + | 0.8069 | 80.69% |
| CYP2C19 inhibition | + | 0.6321 | 63.21% |
| CYP2D6 inhibition | - | 0.6729 | 67.29% |
| CYP1A2 inhibition | + | 0.7882 | 78.82% |
| CYP2C8 inhibition | - | 0.7110 | 71.10% |
| CYP inhibitory promiscuity | + | 0.8313 | 83.13% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8568 | 85.68% |
| Carcinogenicity (trinary) | Danger | 0.5258 | 52.58% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | + | 0.6424 | 64.24% |
| Skin irritation | - | 0.5439 | 54.39% |
| Skin corrosion | - | 0.8988 | 89.88% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7388 | 73.88% |
| Micronuclear | + | 0.7774 | 77.74% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6764 | 67.64% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5537 | 55.37% |
| Acute Oral Toxicity (c) | II | 0.3988 | 39.88% |
| Estrogen receptor binding | + | 0.7497 | 74.97% |
| Androgen receptor binding | + | 0.7105 | 71.05% |
| Thyroid receptor binding | - | 0.6507 | 65.07% |
| Glucocorticoid receptor binding | + | 0.7991 | 79.91% |
| Aromatase binding | + | 0.6142 | 61.42% |
| PPAR gamma | + | 0.7710 | 77.10% |
| Honey bee toxicity | - | 0.8908 | 89.08% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.91% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.85% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.69% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.12% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.05% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.24% | 91.49% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.56% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.46% | 86.92% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.15% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.06% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.22% | 96.67% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.86% | 96.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.56% | 93.65% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.75% | 95.34% |
| CHEMBL3194 | P02766 | Transthyretin | 80.72% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.29% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.22% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102170473 |
| LOTUS | LTS0027559 |
| wikiData | Q75067112 |