N-[5,8-dihydroxy-7-methoxy-6-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxynaphthalen-1-yl]iminoacetamide
| Internal ID | e86387c9-c273-44e7-b134-123ba6ea6ce7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | N-[5,8-dihydroxy-7-methoxy-6-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxynaphthalen-1-yl]iminoacetamide |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C(=C(C(=C3O)OC)C)O)N=NC(=O)C)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C(=C(C(=C3O)OC)C)O)N=NC(=O)C)O)O)O |
| InChI | InChI=1S/C20H24N2O9/c1-7-14(24)10-5-6-11(31-20-18(28)17(27)15(25)8(2)30-20)13(22-21-9(3)23)12(10)16(26)19(7)29-4/h5-6,8,15,17-18,20,24-28H,1-4H3 |
| InChI Key | VVWYWGPBHPCXQS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24N2O9 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.14818035 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-[5,8-dihydroxy-7-methoxy-6-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxynaphthalen-1-yl]iminoacetamide](https://plantaedb.com/storage/docs/compounds/2023/11/d7a435b0-860c-11ee-9ad6-3fda8d7243c6.jpg "2D Structure of N-[5,8-dihydroxy-7-methoxy-6-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxynaphthalen-1-yl]iminoacetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5601 | 56.01% |
| Caco-2 | - | 0.7419 | 74.19% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5721 | 57.21% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6041 | 60.41% |
| P-glycoprotein inhibitior | - | 0.6767 | 67.67% |
| P-glycoprotein substrate | - | 0.5995 | 59.95% |
| CYP3A4 substrate | + | 0.6285 | 62.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.6793 | 67.93% |
| CYP2C9 inhibition | - | 0.7903 | 79.03% |
| CYP2C19 inhibition | - | 0.6653 | 66.53% |
| CYP2D6 inhibition | - | 0.8861 | 88.61% |
| CYP1A2 inhibition | - | 0.6202 | 62.02% |
| CYP2C8 inhibition | + | 0.6289 | 62.89% |
| CYP inhibitory promiscuity | - | 0.6666 | 66.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5940 | 59.40% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8774 | 87.74% |
| Skin irritation | - | 0.8252 | 82.52% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5760 | 57.60% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8995 | 89.95% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7517 | 75.17% |
| Acute Oral Toxicity (c) | III | 0.6243 | 62.43% |
| Estrogen receptor binding | + | 0.7439 | 74.39% |
| Androgen receptor binding | - | 0.6594 | 65.94% |
| Thyroid receptor binding | + | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | + | 0.6930 | 69.30% |
| Aromatase binding | + | 0.7250 | 72.50% |
| PPAR gamma | + | 0.5685 | 56.85% |
| Honey bee toxicity | - | 0.7955 | 79.55% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5588 | 55.88% |
| Fish aquatic toxicity | + | 0.8658 | 86.58% |
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 | 96.34% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.60% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.70% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.74% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.42% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.96% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.72% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.64% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.81% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.70% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.34% | 89.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.29% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136271410 |
| LOTUS | LTS0047139 |
| wikiData | Q27158664 |