Daldiquinone
| Internal ID | 0fa34b55-c53a-46ef-82c0-d4a7dd4bc064 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 4-(4-hydroxy-5-methoxynaphthalen-1-yl)-8-methoxynaphthalene-1,2-dione |
| SMILES (Canonical) | COC1=CC=CC2=C(C=CC(=C21)O)C3=CC(=O)C(=O)C4=C3C=CC=C4OC |
| SMILES (Isomeric) | COC1=CC=CC2=C(C=CC(=C21)O)C3=CC(=O)C(=O)C4=C3C=CC=C4OC |
| InChI | InChI=1S/C22H16O5/c1-26-18-7-3-5-13-12(9-10-16(23)20(13)18)15-11-17(24)22(25)21-14(15)6-4-8-19(21)27-2/h3-11,23H,1-2H3 |
| InChI Key | QCBKPMIAKLLHHX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H16O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 4-(4-hydroxy-5-methoxynaphthalen-1-yl)-8-methoxynaphthalene-1,2-dione |
| RefChem:130808 |
| CHEMBL4168484 |
| CHEBI:209465 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8392 | 83.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9142 | 91.42% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6781 | 67.81% |
| P-glycoprotein inhibitior | + | 0.6237 | 62.37% |
| P-glycoprotein substrate | - | 0.6554 | 65.54% |
| CYP3A4 substrate | + | 0.6149 | 61.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7788 | 77.88% |
| CYP3A4 inhibition | - | 0.5831 | 58.31% |
| CYP2C9 inhibition | + | 0.7418 | 74.18% |
| CYP2C19 inhibition | + | 0.6564 | 65.64% |
| CYP2D6 inhibition | - | 0.8391 | 83.91% |
| CYP1A2 inhibition | + | 0.8412 | 84.12% |
| CYP2C8 inhibition | + | 0.5053 | 50.53% |
| CYP inhibitory promiscuity | + | 0.7454 | 74.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9017 | 90.17% |
| Carcinogenicity (trinary) | Non-required | 0.5281 | 52.81% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | + | 0.5765 | 57.65% |
| Skin irritation | - | 0.6639 | 66.39% |
| Skin corrosion | - | 0.9698 | 96.98% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7150 | 71.50% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7926 | 79.26% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7420 | 74.20% |
| Acute Oral Toxicity (c) | II | 0.4912 | 49.12% |
| Estrogen receptor binding | + | 0.8683 | 86.83% |
| Androgen receptor binding | + | 0.7947 | 79.47% |
| Thyroid receptor binding | + | 0.5388 | 53.88% |
| Glucocorticoid receptor binding | + | 0.6587 | 65.87% |
| Aromatase binding | - | 0.6198 | 61.98% |
| PPAR gamma | + | 0.7270 | 72.70% |
| Honey bee toxicity | - | 0.8393 | 83.93% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 97.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.50% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.58% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.62% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.30% | 91.49% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.74% | 90.20% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.94% | 93.31% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 90.68% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.53% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.88% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.78% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.40% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.32% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 86.29% | 94.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.14% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.01% | 94.75% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.24% | 80.78% |
| CHEMBL210 | P07550 | Beta-2 adrenergic receptor | 83.03% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.55% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.08% | 96.09% |
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 | 139589988 |
| LOTUS | LTS0049802 |
| wikiData | Q104195674 |