2-[3-Hydroxy-4-(6-methoxy-5,8-dioxonaphthalen-2-yl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
| Internal ID | 0b2b6803-98b1-437c-94aa-c9bb10a18f3a |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 2-[3-hydroxy-4-(6-methoxy-5,8-dioxonaphthalen-2-yl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H14O9/c1-31-16-9-15(25)14-8-11(4-7-13(14)19(16)26)17-20(27)21(32-23(17)30)18(22(28)29)10-2-5-12(24)6-3-10/h2-9,24,27H,1H3,(H,28,29) |
| InChI Key | KCIVFFGRDAOYNR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H14O9 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.06378202 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[3-Hydroxy-4-(6-methoxy-5,8-dioxonaphthalen-2-yl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f0e797a0-8256-11ee-a6a1-ff03dd6fe856.jpg "2D Structure of 2-[3-Hydroxy-4-(6-methoxy-5,8-dioxonaphthalen-2-yl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.8504 | 85.04% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7539 | 75.39% |
| OATP2B1 inhibitior | - | 0.7066 | 70.66% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7706 | 77.06% |
| P-glycoprotein inhibitior | - | 0.5415 | 54.15% |
| P-glycoprotein substrate | - | 0.6903 | 69.03% |
| CYP3A4 substrate | + | 0.5820 | 58.20% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.7501 | 75.01% |
| CYP2C9 inhibition | + | 0.9344 | 93.44% |
| CYP2C19 inhibition | + | 0.8105 | 81.05% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | + | 0.6806 | 68.06% |
| CYP2C8 inhibition | + | 0.8467 | 84.67% |
| CYP inhibitory promiscuity | + | 0.8678 | 86.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Danger | 0.5686 | 56.86% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.5757 | 57.57% |
| Skin irritation | - | 0.7131 | 71.31% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6490 | 64.90% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5716 | 57.16% |
| skin sensitisation | - | 0.8300 | 83.00% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6055 | 60.55% |
| Acute Oral Toxicity (c) | III | 0.4388 | 43.88% |
| Estrogen receptor binding | + | 0.7724 | 77.24% |
| Androgen receptor binding | + | 0.8258 | 82.58% |
| Thyroid receptor binding | - | 0.5808 | 58.08% |
| Glucocorticoid receptor binding | + | 0.7151 | 71.51% |
| Aromatase binding | - | 0.5400 | 54.00% |
| PPAR gamma | + | 0.7329 | 73.29% |
| Honey bee toxicity | - | 0.8452 | 84.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.58% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.12% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.81% | 86.33% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.60% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.16% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.10% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.79% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.68% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.61% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.19% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.75% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.46% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.87% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.64% | 91.19% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.33% | 87.67% |
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 | 162856559 |
| LOTUS | LTS0094934 |
| wikiData | Q105138767 |