Genoketide A2
| Internal ID | 6701c108-f4a0-42df-a3c2-a9f3cabdf0c2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 6-[7-acetyl-8-hydroxy-6-(2-oxopropyl)naphthalen-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC(=O)CC1=C(C(=C2C(=C1)C=CC=C2OC3C(C(C(C(O3)C(=O)O)O)O)O)O)C(=O)C |
| SMILES (Isomeric) | CC(=O)CC1=C(C(=C2C(=C1)C=CC=C2OC3C(C(C(C(O3)C(=O)O)O)O)O)O)C(=O)C |
| InChI | InChI=1S/C21H22O10/c1-8(22)6-11-7-10-4-3-5-12(14(10)15(24)13(11)9(2)23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h3-5,7,16-19,21,24-27H,6H2,1-2H3,(H,28,29) |
| InChI Key | DBOYOVGKDXGSHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O10 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.15 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5811 | 58.11% |
| Caco-2 | - | 0.8278 | 82.78% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5968 | 59.68% |
| OATP2B1 inhibitior | + | 0.5805 | 58.05% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6783 | 67.83% |
| P-glycoprotein inhibitior | - | 0.7623 | 76.23% |
| P-glycoprotein substrate | - | 0.8402 | 84.02% |
| CYP3A4 substrate | + | 0.5812 | 58.12% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.7849 | 78.49% |
| CYP2C9 inhibition | - | 0.7472 | 74.72% |
| CYP2C19 inhibition | - | 0.8773 | 87.73% |
| CYP2D6 inhibition | - | 0.8780 | 87.80% |
| CYP1A2 inhibition | - | 0.5820 | 58.20% |
| CYP2C8 inhibition | + | 0.7371 | 73.71% |
| CYP inhibitory promiscuity | - | 0.7807 | 78.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6692 | 66.92% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8812 | 88.12% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6712 | 67.12% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8770 | 87.70% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.4131 | 41.31% |
| Estrogen receptor binding | + | 0.7033 | 70.33% |
| Androgen receptor binding | - | 0.5435 | 54.35% |
| Thyroid receptor binding | - | 0.6384 | 63.84% |
| Glucocorticoid receptor binding | + | 0.6641 | 66.41% |
| Aromatase binding | - | 0.5591 | 55.91% |
| PPAR gamma | - | 0.5105 | 51.05% |
| Honey bee toxicity | - | 0.8501 | 85.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7155 | 71.55% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 | 98.83% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.71% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.28% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.09% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.23% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.70% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.10% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.41% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.49% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.42% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.49% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.41% | 96.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.00% | 94.45% |
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 | 139583869 |
| LOTUS | LTS0227627 |
| wikiData | Q75068628 |