2,3-dihydro-3S-hydroxy-6,7-dimethoxy-2,2-dimethyl-4H-1-benzopyran-4-one
| Internal ID | 6d621bbe-0304-490a-a9db-4e5615498814 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (3S)-3-hydroxy-6,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O5/c1-13(2)12(15)11(14)7-5-9(16-3)10(17-4)6-8(7)18-13/h5-6,12,15H,1-4H3/t12-/m1/s1 |
| InChI Key | DUTNCNQQTPTWFX-GFCCVEGCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O5 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (3S)-3-hydroxy-6,7-dimethoxy-2,2-dimethyl-3H-chromen-4-one |
| RefChem:81693 |
| CHEBI:203206 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | + | 0.8556 | 85.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7199 | 71.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | + | 0.9882 | 98.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8634 | 86.34% |
| P-glycoprotein inhibitior | - | 0.9185 | 91.85% |
| P-glycoprotein substrate | - | 0.9023 | 90.23% |
| CYP3A4 substrate | + | 0.5503 | 55.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7287 | 72.87% |
| CYP3A4 inhibition | + | 0.5345 | 53.45% |
| CYP2C9 inhibition | - | 0.9128 | 91.28% |
| CYP2C19 inhibition | + | 0.5626 | 56.26% |
| CYP2D6 inhibition | - | 0.7950 | 79.50% |
| CYP1A2 inhibition | + | 0.8564 | 85.64% |
| CYP2C8 inhibition | - | 0.8297 | 82.97% |
| CYP inhibitory promiscuity | - | 0.6596 | 65.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5783 | 57.83% |
| Eye corrosion | - | 0.9611 | 96.11% |
| Eye irritation | + | 0.6753 | 67.53% |
| Skin irritation | - | 0.6990 | 69.90% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4759 | 47.59% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8762 | 87.62% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6869 | 68.69% |
| Acute Oral Toxicity (c) | III | 0.6550 | 65.50% |
| Estrogen receptor binding | + | 0.6538 | 65.38% |
| Androgen receptor binding | - | 0.7629 | 76.29% |
| Thyroid receptor binding | - | 0.5100 | 51.00% |
| Glucocorticoid receptor binding | - | 0.6136 | 61.36% |
| Aromatase binding | - | 0.5702 | 57.02% |
| PPAR gamma | + | 0.6221 | 62.21% |
| Honey bee toxicity | - | 0.8203 | 82.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8111 | 81.11% |
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 | 95.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.34% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.27% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.79% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.54% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.07% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.36% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.28% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.02% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.95% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132512682 |
| LOTUS | LTS0027663 |
| wikiData | Q77376129 |