7-(6-Hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy)chromen-2-one
| Internal ID | e1184c43-e9cd-4390-96e4-31cd9f8b0ada |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-(6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy)chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3 |
| InChI Key | HODOWBFKRLQCBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.6622 | 66.22% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8014 | 80.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8563 | 85.63% |
| OATP1B3 inhibitior | + | 0.8806 | 88.06% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9162 | 91.62% |
| P-glycoprotein inhibitior | - | 0.4774 | 47.74% |
| P-glycoprotein substrate | - | 0.7371 | 73.71% |
| CYP3A4 substrate | + | 0.5780 | 57.80% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.7943 | 79.43% |
| CYP3A4 inhibition | - | 0.6650 | 66.50% |
| CYP2C9 inhibition | - | 0.5679 | 56.79% |
| CYP2C19 inhibition | + | 0.6004 | 60.04% |
| CYP2D6 inhibition | - | 0.8708 | 87.08% |
| CYP1A2 inhibition | + | 0.6701 | 67.01% |
| CYP2C8 inhibition | - | 0.6835 | 68.35% |
| CYP inhibitory promiscuity | - | 0.8771 | 87.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6894 | 68.94% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | - | 0.7857 | 78.57% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8550 | 85.50% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5333 | 53.33% |
| skin sensitisation | - | 0.8154 | 81.54% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7915 | 79.15% |
| Acute Oral Toxicity (c) | III | 0.4152 | 41.52% |
| Estrogen receptor binding | + | 0.8457 | 84.57% |
| Androgen receptor binding | + | 0.7830 | 78.30% |
| Thyroid receptor binding | + | 0.6942 | 69.42% |
| Glucocorticoid receptor binding | + | 0.8145 | 81.45% |
| Aromatase binding | + | 0.8405 | 84.05% |
| PPAR gamma | + | 0.8035 | 80.35% |
| Honey bee toxicity | - | 0.8315 | 83.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 99.38% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.93% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.27% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.73% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.37% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.45% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.89% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.87% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.47% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.00% | 93.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.63% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.48% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.13% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.46% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 72742936 |
| LOTUS | LTS0268803 |
| wikiData | Q105031205 |