3,7,9-Trihydroxy-1-methoxybenzo[c]chromen-6-one
| Internal ID | 422956ac-2464-4ef3-aa0f-02300f58b408 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 3,7,9-trihydroxy-1-methoxybenzo[c]chromen-6-one |
| SMILES (Canonical) | COC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O |
| InChI | InChI=1S/C14H10O6/c1-19-10-4-7(16)5-11-13(10)8-2-6(15)3-9(17)12(8)14(18)20-11/h2-5,15-17H,1H3 |
| InChI Key | ZFRDCJRKYHNWDE-UHFFFAOYSA-N |
| Popularity | 3 references 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 |
| There are no found synonyms. |
![2D Structure of 3,7,9-Trihydroxy-1-methoxybenzo[c]chromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/379-trihydroxy-1-methoxybenzocchromen-6-one.jpg "2D Structure of 3,7,9-Trihydroxy-1-methoxybenzo[c]chromen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9372 | 93.72% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6174 | 61.74% |
| OATP2B1 inhibitior | - | 0.7037 | 70.37% |
| OATP1B1 inhibitior | + | 0.9243 | 92.43% |
| OATP1B3 inhibitior | + | 0.9719 | 97.19% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9046 | 90.46% |
| P-glycoprotein inhibitior | - | 0.8225 | 82.25% |
| P-glycoprotein substrate | - | 0.8458 | 84.58% |
| CYP3A4 substrate | - | 0.5092 | 50.92% |
| CYP2C9 substrate | - | 0.5385 | 53.85% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | + | 0.6776 | 67.76% |
| CYP2C9 inhibition | - | 0.6014 | 60.14% |
| CYP2C19 inhibition | - | 0.6221 | 62.21% |
| CYP2D6 inhibition | - | 0.7943 | 79.43% |
| CYP1A2 inhibition | + | 0.8667 | 86.67% |
| CYP2C8 inhibition | - | 0.6554 | 65.54% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5181 | 51.81% |
| Eye corrosion | - | 0.9430 | 94.30% |
| Eye irritation | + | 0.9413 | 94.13% |
| Skin irritation | - | 0.6246 | 62.46% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7419 | 74.19% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9530 | 95.30% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6259 | 62.59% |
| Acute Oral Toxicity (c) | III | 0.8550 | 85.50% |
| Estrogen receptor binding | + | 0.8068 | 80.68% |
| Androgen receptor binding | + | 0.7105 | 71.05% |
| Thyroid receptor binding | + | 0.5436 | 54.36% |
| Glucocorticoid receptor binding | + | 0.7671 | 76.71% |
| Aromatase binding | + | 0.7718 | 77.18% |
| PPAR gamma | + | 0.7795 | 77.95% |
| Honey bee toxicity | - | 0.8526 | 85.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.7909 | 79.09% |
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 | 98.48% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.74% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.96% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.59% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.36% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.61% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.50% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.41% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.14% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.09% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.10% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.77% | 93.65% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.81% | 96.12% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.48% | 93.99% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.05% | 94.42% |
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 | 135022001 |
| LOTUS | LTS0110998 |
| wikiData | Q105374604 |