3,7-Dihydroxy-9-methoxy-4a-methyl-3,4-dihydrobenzo[c]chromene-2,6-dione
| Internal ID | e0f3af3b-49da-40d8-9639-48032e52de34 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 3,7-dihydroxy-9-methoxy-4a-methyl-3,4-dihydrobenzo[c]chromene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,12,17-18H,6H2,1-2H3 |
| InChI Key | JJAKYYZRBMQHHU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14O6 |
| Molecular Weight | 290.27 g/mol |
| Exact Mass | 290.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3,7-Dihydroxy-9-methoxy-4a-methyl-3,4-dihydrobenzo[c]chromene-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/37-dihydroxy-9-methoxy-4a-methyl-34-dihydrobenzocchromene-26-dione.jpg "2D Structure of 3,7-Dihydroxy-9-methoxy-4a-methyl-3,4-dihydrobenzo[c]chromene-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | + | 0.5380 | 53.80% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6603 | 66.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5364 | 53.64% |
| P-glycoprotein inhibitior | - | 0.9212 | 92.12% |
| P-glycoprotein substrate | - | 0.8272 | 82.72% |
| CYP3A4 substrate | + | 0.6262 | 62.62% |
| CYP2C9 substrate | + | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8535 | 85.35% |
| CYP3A4 inhibition | - | 0.6785 | 67.85% |
| CYP2C9 inhibition | - | 0.6881 | 68.81% |
| CYP2C19 inhibition | - | 0.6395 | 63.95% |
| CYP2D6 inhibition | - | 0.7317 | 73.17% |
| CYP1A2 inhibition | - | 0.6900 | 69.00% |
| CYP2C8 inhibition | - | 0.5998 | 59.98% |
| CYP inhibitory promiscuity | - | 0.7762 | 77.62% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9618 | 96.18% |
| Carcinogenicity (trinary) | Non-required | 0.4434 | 44.34% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | + | 0.7638 | 76.38% |
| Skin irritation | - | 0.6619 | 66.19% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8506 | 85.06% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7515 | 75.15% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7372 | 73.72% |
| Acute Oral Toxicity (c) | I | 0.3718 | 37.18% |
| Estrogen receptor binding | + | 0.7136 | 71.36% |
| Androgen receptor binding | + | 0.7566 | 75.66% |
| Thyroid receptor binding | + | 0.5704 | 57.04% |
| Glucocorticoid receptor binding | + | 0.7831 | 78.31% |
| Aromatase binding | + | 0.5598 | 55.98% |
| PPAR gamma | + | 0.6373 | 63.73% |
| Honey bee toxicity | - | 0.8568 | 85.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9549 | 95.49% |
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 | 99.47% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.43% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.77% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.41% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.01% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.23% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.92% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.62% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.24% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.92% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.29% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.19% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.39% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.38% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.20% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.96% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.93% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.52% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.66% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73006629 |
| LOTUS | LTS0252129 |
| wikiData | Q104169584 |