Coprisidin A
| Internal ID | 23c278f1-d5bf-4afb-8ac1-2ee922e371c3 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 4,6-dihydroxy-7-[(3S)-4-hydroxy-2-oxo-1,3-dihydroindol-3-yl]-5-methoxy-3-propylnaphthalene-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H19NO7/c1-3-5-9-17(25)15-11(19(27)18(9)26)8-10(20(28)21(15)30-2)14-16-12(23-22(14)29)6-4-7-13(16)24/h4,6-8,14,24-25,28H,3,5H2,1-2H3,(H,23,29)/t14-/m0/s1 |
| InChI Key | UCUDCFCUXPBEEN-AWEZNQCLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H19NO7 |
| Molecular Weight | 409.40 g/mol |
| Exact Mass | 409.11615195 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 4,6-dihydroxy-7-[(3S)-4-hydroxy-2-oxo-1,3-dihydroindol-3-yl]-5-methoxy-3-propylnaphthalene-1,2-dione |
| 4,6-dihydroxy-7-((3S)-4-hydroxy-2-oxo-1,3-dihydroindol-3-yl)-5-methoxy-3-propylnaphthalene-1,2-dione |
| RefChem:127920 |
| CHEBI:209949 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | - | 0.7236 | 72.36% |
| Blood Brain Barrier | + | 0.5121 | 51.21% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5381 | 53.81% |
| OATP2B1 inhibitior | - | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | - | 0.5985 | 59.85% |
| P-glycoprotein inhibitior | - | 0.6057 | 60.57% |
| P-glycoprotein substrate | + | 0.6456 | 64.56% |
| CYP3A4 substrate | + | 0.6674 | 66.74% |
| CYP2C9 substrate | + | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.6434 | 64.34% |
| CYP2C9 inhibition | - | 0.5328 | 53.28% |
| CYP2C19 inhibition | - | 0.6612 | 66.12% |
| CYP2D6 inhibition | - | 0.8273 | 82.73% |
| CYP1A2 inhibition | - | 0.5270 | 52.70% |
| CYP2C8 inhibition | + | 0.6834 | 68.34% |
| CYP inhibitory promiscuity | + | 0.7410 | 74.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5098 | 50.98% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8102 | 81.02% |
| Skin irritation | - | 0.8130 | 81.30% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5541 | 55.41% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8817 | 88.17% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7970 | 79.70% |
| Acute Oral Toxicity (c) | III | 0.5711 | 57.11% |
| Estrogen receptor binding | + | 0.8469 | 84.69% |
| Androgen receptor binding | + | 0.7970 | 79.70% |
| Thyroid receptor binding | - | 0.5345 | 53.45% |
| Glucocorticoid receptor binding | + | 0.8116 | 81.16% |
| Aromatase binding | - | 0.5708 | 57.08% |
| PPAR gamma | + | 0.7618 | 76.18% |
| Honey bee toxicity | - | 0.8987 | 89.87% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9758 | 97.58% |
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 | 99.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.66% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.98% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.92% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.15% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.39% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.18% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.71% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.51% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.20% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.11% | 94.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.45% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.79% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.64% | 92.88% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.52% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.94% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.42% | 93.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.99% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.50% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.50% | 90.71% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 82.21% | 91.96% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.87% | 93.99% |
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 | 132526505 |
| LOTUS | LTS0238810 |
| wikiData | Q77491486 |