Myrochromanone
| Internal ID | 84bacf5f-84c1-45f1-ab4e-7bfab3b4739b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | (2S)-6-methyl-2-[(E)-prop-1-enyl]-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O2/c1-3-4-10-8-12(14)11-7-9(2)5-6-13(11)15-10/h3-7,10H,8H2,1-2H3/b4-3+/t10-/m1/s1 |
| InChI Key | IVYSQWZFGQAYKB-HMDXOVGESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14O2 |
| Molecular Weight | 202.25 g/mol |
| Exact Mass | 202.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 9F9C9E881D |
| UNII-9F9C9E881D |
| (2S)-6-Methyl-2-((E)-prop-1-enyl)chroman-4-one |
| 4H-1-Benzopyran-4-one, 2,3-dihydro-6-methyl-2-(1-propenyl)-, (S-(E))- |
| 4H-1-Benzopyran-4-one, 2,3-dihydro-6-methyl-2-(1E)-1-propen-1-yl-, (2S)- |
| 35930-75-7 |
| (2S)-6-methyl-2-((E)-prop-1-enyl)-2,3-dihydrochromen-4-one |
| (2S)-6-methyl-2-[(E)-prop-1-enyl]-2,3-dihydrochromen-4-one |
| RefChem:160447 |
| Q27896926 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7930 | 79.30% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5940 | 59.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9906 | 99.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4897 | 48.97% |
| P-glycoprotein inhibitior | - | 0.9551 | 95.51% |
| P-glycoprotein substrate | - | 0.9235 | 92.35% |
| CYP3A4 substrate | - | 0.5953 | 59.53% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.7486 | 74.86% |
| CYP3A4 inhibition | - | 0.6611 | 66.11% |
| CYP2C9 inhibition | - | 0.5376 | 53.76% |
| CYP2C19 inhibition | + | 0.8308 | 83.08% |
| CYP2D6 inhibition | - | 0.9238 | 92.38% |
| CYP1A2 inhibition | + | 0.9699 | 96.99% |
| CYP2C8 inhibition | - | 0.9164 | 91.64% |
| CYP inhibitory promiscuity | + | 0.6703 | 67.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5193 | 51.93% |
| Eye corrosion | - | 0.8859 | 88.59% |
| Eye irritation | - | 0.6770 | 67.70% |
| Skin irritation | - | 0.5420 | 54.20% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4704 | 47.04% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.7486 | 74.86% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7986 | 79.86% |
| Acute Oral Toxicity (c) | III | 0.6771 | 67.71% |
| Estrogen receptor binding | + | 0.6379 | 63.79% |
| Androgen receptor binding | - | 0.6171 | 61.71% |
| Thyroid receptor binding | - | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | - | 0.7101 | 71.01% |
| Aromatase binding | - | 0.4832 | 48.32% |
| PPAR gamma | - | 0.6084 | 60.84% |
| Honey bee toxicity | - | 0.8543 | 85.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7562 | 75.62% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.50% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.25% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.66% | 89.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.07% | 92.51% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.96% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.10% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.55% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.01% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.78% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.72% | 93.40% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.52% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101324722 |
| LOTUS | LTS0266557 |
| wikiData | Q27896926 |