(2S)-5,7-dimethoxy-2-methyl-2H-chromene
| Internal ID | 1566b115-2103-4770-a173-f4b332588d8b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (2S)-5,7-dimethoxy-2-methyl-2H-chromene |
| SMILES (Canonical) | CC1C=CC2=C(O1)C=C(C=C2OC)OC |
| SMILES (Isomeric) | C[C@H]1C=CC2=C(O1)C=C(C=C2OC)OC |
| InChI | InChI=1S/C12H14O3/c1-8-4-5-10-11(14-3)6-9(13-2)7-12(10)15-8/h4-8H,1-3H3/t8-/m0/s1 |
| InChI Key | KHWXWTYQXRGBGB-QMMMGPOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.8561 | 85.61% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5862 | 58.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9941 | 99.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7930 | 79.30% |
| P-glycoprotein inhibitior | - | 0.9521 | 95.21% |
| P-glycoprotein substrate | - | 0.9286 | 92.86% |
| CYP3A4 substrate | - | 0.5713 | 57.13% |
| CYP2C9 substrate | + | 0.6147 | 61.47% |
| CYP2D6 substrate | + | 0.3460 | 34.60% |
| CYP3A4 inhibition | - | 0.7235 | 72.35% |
| CYP2C9 inhibition | - | 0.8110 | 81.10% |
| CYP2C19 inhibition | + | 0.7399 | 73.99% |
| CYP2D6 inhibition | - | 0.7835 | 78.35% |
| CYP1A2 inhibition | + | 0.9810 | 98.10% |
| CYP2C8 inhibition | - | 0.8593 | 85.93% |
| CYP inhibitory promiscuity | + | 0.8619 | 86.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.5407 | 54.07% |
| Eye corrosion | - | 0.8778 | 87.78% |
| Eye irritation | + | 0.9168 | 91.68% |
| Skin irritation | - | 0.6860 | 68.60% |
| Skin corrosion | - | 0.9800 | 98.00% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5611 | 56.11% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7551 | 75.51% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6709 | 67.09% |
| Acute Oral Toxicity (c) | II | 0.5620 | 56.20% |
| Estrogen receptor binding | - | 0.7675 | 76.75% |
| Androgen receptor binding | - | 0.5451 | 54.51% |
| Thyroid receptor binding | - | 0.6192 | 61.92% |
| Glucocorticoid receptor binding | - | 0.8783 | 87.83% |
| Aromatase binding | - | 0.6880 | 68.80% |
| PPAR gamma | - | 0.8547 | 85.47% |
| Honey bee toxicity | - | 0.8787 | 87.87% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8002 | 80.02% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.62% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.73% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.17% | 94.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 84.87% | 96.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.83% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.04% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.02% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.85% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.33% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.72% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163045820 |
| LOTUS | LTS0220668 |
| wikiData | Q105141362 |