Chlorocyclinone A
| Internal ID | 2cf49bb9-6e88-40f0-9f44-29403ebf6d57 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | methyl 2-chloro-9-ethyl-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxobenzo[a]anthracene-10-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H19ClO7/c1-5-11-12(24(30)32-4)8-13-16(20(11)27)22(29)17-14(26)7-10-6-9(2)19(25)23(31-3)15(10)18(17)21(13)28/h6-8,26-27H,5H2,1-4H3 |
| InChI Key | NFJVYTZFJNVKBA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H19ClO7 |
| Molecular Weight | 454.90 g/mol |
| Exact Mass | 454.0819306 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL253120 |
| BDBM50228358 |
| methyl 2-chloro-9-ethyl-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylate |
| methyl 2-chloro-9-ethyl-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxobenzo[a]anthracene-10-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.6688 | 66.88% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7732 | 77.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8073 | 80.73% |
| OATP1B3 inhibitior | - | 0.2161 | 21.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7915 | 79.15% |
| P-glycoprotein inhibitior | - | 0.5692 | 56.92% |
| P-glycoprotein substrate | - | 0.6456 | 64.56% |
| CYP3A4 substrate | + | 0.6231 | 62.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8365 | 83.65% |
| CYP3A4 inhibition | - | 0.9542 | 95.42% |
| CYP2C9 inhibition | - | 0.6452 | 64.52% |
| CYP2C19 inhibition | - | 0.8157 | 81.57% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | - | 0.5779 | 57.79% |
| CYP2C8 inhibition | + | 0.7279 | 72.79% |
| CYP inhibitory promiscuity | - | 0.7151 | 71.51% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7128 | 71.28% |
| Carcinogenicity (trinary) | Non-required | 0.5074 | 50.74% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.7674 | 76.74% |
| Skin irritation | - | 0.7462 | 74.62% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4490 | 44.90% |
| Micronuclear | + | 0.6474 | 64.74% |
| Hepatotoxicity | + | 0.5065 | 50.65% |
| skin sensitisation | - | 0.8919 | 89.19% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8139 | 81.39% |
| Acute Oral Toxicity (c) | II | 0.5405 | 54.05% |
| Estrogen receptor binding | + | 0.8923 | 89.23% |
| Androgen receptor binding | + | 0.5817 | 58.17% |
| Thyroid receptor binding | + | 0.5278 | 52.78% |
| Glucocorticoid receptor binding | + | 0.8361 | 83.61% |
| Aromatase binding | + | 0.5269 | 52.69% |
| PPAR gamma | + | 0.8053 | 80.53% |
| Honey bee toxicity | - | 0.9222 | 92.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma |
160 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.59% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.29% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.41% | 94.42% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.26% | 89.34% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.11% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.94% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.79% | 93.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.98% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.69% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.30% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.85% | 96.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.78% | 96.90% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.67% | 97.21% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.14% | 95.52% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.13% | 86.92% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.90% | 96.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.58% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.22% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.09% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.76% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.21% | 95.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.65% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24762579 |
| LOTUS | LTS0226243 |
| wikiData | Q75067080 |