Nothofagin
| Internal ID | 41634cd3-830e-4d40-96e8-87934fe2ba8d |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones |
| IUPAC Name | 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one |
| SMILES (Canonical) | C1=CC(=CC=C1CCC(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1CCC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1 |
| InChI Key | VZBPTZZTCBNBOZ-VJXVFPJBSA-N |
| Popularity | 26 references in papers |
| Molecular Formula | C21H24O10 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| 11023-94-2 |
| CHEMBL4082869 |
| 3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one |
| 3'-C-glucosylphloretin |
| 1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one |
| DTXSID401027257 |
| BDBM50235138 |
| NSC791582 |
| AT36573 |
| NSC-791582 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5157 | 51.57% |
| Caco-2 | - | 0.9119 | 91.19% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7566 | 75.66% |
| OATP2B1 inhibitior | - | 0.5509 | 55.09% |
| OATP1B1 inhibitior | + | 0.7572 | 75.72% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5893 | 58.93% |
| P-glycoprotein inhibitior | - | 0.6638 | 66.38% |
| P-glycoprotein substrate | - | 0.7525 | 75.25% |
| CYP3A4 substrate | + | 0.5505 | 55.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8173 | 81.73% |
| CYP3A4 inhibition | - | 0.7368 | 73.68% |
| CYP2C9 inhibition | - | 0.5969 | 59.69% |
| CYP2C19 inhibition | - | 0.8852 | 88.52% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | - | 0.8309 | 83.09% |
| CYP2C8 inhibition | + | 0.6704 | 67.04% |
| CYP inhibitory promiscuity | - | 0.7166 | 71.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7430 | 74.30% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.7710 | 77.10% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.5490 | 54.90% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5235 | 52.35% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.7940 | 79.40% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8867 | 88.67% |
| Acute Oral Toxicity (c) | III | 0.6451 | 64.51% |
| Estrogen receptor binding | + | 0.7570 | 75.70% |
| Androgen receptor binding | + | 0.6377 | 63.77% |
| Thyroid receptor binding | - | 0.5390 | 53.90% |
| Glucocorticoid receptor binding | - | 0.5286 | 52.86% |
| Aromatase binding | + | 0.5475 | 54.75% |
| PPAR gamma | + | 0.6962 | 69.62% |
| Honey bee toxicity | - | 0.8342 | 83.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4131 | 41.31% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3884 | P31639 | Sodium/glucose cotransporter 2 |
11.9 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.29% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.76% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.93% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.77% | 83.82% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.59% | 94.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.87% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.46% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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