6H-Dibenzo(b,d)pyran-6-one, 2,7,9-trihydroxy-3-methoxy-
| Internal ID | 00050a3b-cf5c-4d61-9959-c793d0d8ace4 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 2,7,9-trihydroxy-3-methoxybenzo[c]chromen-6-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)OC(=O)C3=C2C=C(C=C3O)O)O |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)OC(=O)C3=C2C=C(C=C3O)O)O |
| InChI | InChI=1S/C14H10O6/c1-19-12-5-11-7(4-9(12)16)8-2-6(15)3-10(17)13(8)14(18)20-11/h2-5,15-17H,1H3 |
| InChI Key | MNZMYRWBLLZQGW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H10O6 |
| Molecular Weight | 274.22 g/mol |
| Exact Mass | 274.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 42719-66-4 |
| 6H-Dibenzo(b,d)pyran-6-one, 2,7,9-trihydroxy-3-methoxy- |
| DTXSID80195403 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8997 | 89.97% |
| Caco-2 | + | 0.7990 | 79.90% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5553 | 55.53% |
| OATP2B1 inhibitior | - | 0.6857 | 68.57% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6670 | 66.70% |
| P-glycoprotein inhibitior | - | 0.8466 | 84.66% |
| P-glycoprotein substrate | - | 0.7631 | 76.31% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5385 | 53.85% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.6340 | 63.40% |
| CYP2C9 inhibition | - | 0.8339 | 83.39% |
| CYP2C19 inhibition | - | 0.7303 | 73.03% |
| CYP2D6 inhibition | - | 0.8388 | 83.88% |
| CYP1A2 inhibition | + | 0.8398 | 83.98% |
| CYP2C8 inhibition | - | 0.6455 | 64.55% |
| CYP inhibitory promiscuity | + | 0.5473 | 54.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6032 | 60.32% |
| Eye corrosion | - | 0.9670 | 96.70% |
| Eye irritation | + | 0.8940 | 89.40% |
| Skin irritation | - | 0.5615 | 56.15% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.5764 | 57.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7705 | 77.05% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7052 | 70.52% |
| skin sensitisation | - | 0.9119 | 91.19% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5606 | 56.06% |
| Acute Oral Toxicity (c) | III | 0.7646 | 76.46% |
| Estrogen receptor binding | + | 0.8885 | 88.85% |
| Androgen receptor binding | + | 0.6922 | 69.22% |
| Thyroid receptor binding | + | 0.6274 | 62.74% |
| Glucocorticoid receptor binding | + | 0.8630 | 86.30% |
| Aromatase binding | + | 0.7673 | 76.73% |
| PPAR gamma | + | 0.7963 | 79.63% |
| Honey bee toxicity | - | 0.8190 | 81.90% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.8725 | 87.25% |
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 | 98.56% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.54% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.14% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.91% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.43% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 87.15% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.02% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.46% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.91% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.44% | 94.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.23% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5748636 |
| LOTUS | LTS0251005 |
| wikiData | Q83068316 |