3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one
| Internal ID | fa06c91a-dc4e-49f4-b0c4-9ba54f613bf6 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 6-O-methylated flavonoids |
| IUPAC Name | 3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O6/c1-24-13-4-8-17-12(11-13)3-7-18(26-17)14-5-6-15(22)19(20(14)25-2)16(23)9-10-21/h3-8,11,18,21-22H,9-10H2,1-2H3/t18-/m0/s1 |
| InChI Key | FJRLGZIVEMDILD-SFHVURJKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O6 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEMBL2333777 |
| SCHEMBL27869636 |
| 3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one |
![2D Structure of 3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/07/3-hydroxy-1-6-hydroxy-2-methoxy-3-2s-6-methoxy-2h-chromen-2-ylphenylpropan-1-one.jpg "2D Structure of 3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9659 | 96.59% |
| Caco-2 | + | 0.5676 | 56.76% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8648 | 86.48% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8838 | 88.38% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7070 | 70.70% |
| P-glycoprotein inhibitior | - | 0.5876 | 58.76% |
| P-glycoprotein substrate | - | 0.7225 | 72.25% |
| CYP3A4 substrate | + | 0.5975 | 59.75% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.7950 | 79.50% |
| CYP3A4 inhibition | + | 0.6500 | 65.00% |
| CYP2C9 inhibition | - | 0.6268 | 62.68% |
| CYP2C19 inhibition | + | 0.5205 | 52.05% |
| CYP2D6 inhibition | - | 0.7233 | 72.33% |
| CYP1A2 inhibition | + | 0.6657 | 66.57% |
| CYP2C8 inhibition | + | 0.6218 | 62.18% |
| CYP inhibitory promiscuity | + | 0.7569 | 75.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7224 | 72.24% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8851 | 88.51% |
| Skin irritation | - | 0.8188 | 81.88% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7115 | 71.15% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8838 | 88.38% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6902 | 69.02% |
| Acute Oral Toxicity (c) | III | 0.4620 | 46.20% |
| Estrogen receptor binding | + | 0.8599 | 85.99% |
| Androgen receptor binding | + | 0.6978 | 69.78% |
| Thyroid receptor binding | + | 0.5964 | 59.64% |
| Glucocorticoid receptor binding | + | 0.7650 | 76.50% |
| Aromatase binding | + | 0.7076 | 70.76% |
| PPAR gamma | + | 0.6317 | 63.17% |
| Honey bee toxicity | - | 0.8980 | 89.80% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7270 | 72.70% |
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 | 98.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.11% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.05% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.72% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.69% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.57% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.74% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.08% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.83% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.41% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.90% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.55% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71579376 |
| NPASS | NPC37348 |
| ChEMBL | CHEMBL2333777 |