6,6'-Dimethoxy-2,2,2',2'-tetramethyl-8,8'-bi-2H-1-benzopyran
| Internal ID | 10e7f098-49db-4945-a675-4cd1e25e9c2b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 6-methoxy-8-(6-methoxy-2,2-dimethylchromen-8-yl)-2,2-dimethylchromene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O4/c1-23(2)9-7-15-11-17(25-5)13-19(21(15)27-23)20-14-18(26-6)12-16-8-10-24(3,4)28-22(16)20/h7-14H,1-6H3 |
| InChI Key | GEXYILDOMGMFQN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H26O4 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 8,8'-Bis(6-methoxy-2,2-dimethylchromene) |
| 6,6'-Dimethoxy-2,2,2',2'-tetramethyl-8,8'-bi-2H-1-benzopyran |
| UNII-X543W3IO6K |
| 80943-34-6 |
| 8,8'-Bi-2H-1-benzopyran, 6,6'-dimethoxy-2,2,2',2'-tetramethyl- |
| Q27293565 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.7711 | 77.11% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7482 | 74.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9058 | 90.58% |
| OATP1B3 inhibitior | + | 0.9801 | 98.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9357 | 93.57% |
| P-glycoprotein inhibitior | + | 0.7628 | 76.28% |
| P-glycoprotein substrate | - | 0.8545 | 85.45% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6147 | 61.47% |
| CYP2D6 substrate | + | 0.3460 | 34.60% |
| CYP3A4 inhibition | + | 0.8640 | 86.40% |
| CYP2C9 inhibition | + | 0.6145 | 61.45% |
| CYP2C19 inhibition | + | 0.8580 | 85.80% |
| CYP2D6 inhibition | - | 0.7020 | 70.20% |
| CYP1A2 inhibition | + | 0.6161 | 61.61% |
| CYP2C8 inhibition | - | 0.7037 | 70.37% |
| CYP inhibitory promiscuity | + | 0.8564 | 85.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.4298 | 42.98% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | + | 0.9157 | 91.57% |
| Skin irritation | - | 0.8406 | 84.06% |
| Skin corrosion | - | 0.9798 | 97.98% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3962 | 39.62% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6225 | 62.25% |
| skin sensitisation | - | 0.8730 | 87.30% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6919 | 69.19% |
| Acute Oral Toxicity (c) | III | 0.6423 | 64.23% |
| Estrogen receptor binding | + | 0.9354 | 93.54% |
| Androgen receptor binding | + | 0.6537 | 65.37% |
| Thyroid receptor binding | + | 0.8349 | 83.49% |
| Glucocorticoid receptor binding | + | 0.7947 | 79.47% |
| Aromatase binding | + | 0.8454 | 84.54% |
| PPAR gamma | + | 0.8253 | 82.53% |
| Honey bee toxicity | - | 0.8881 | 88.81% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9559 | 95.59% |
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 | 95.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.02% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.77% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.75% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.28% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.29% | 92.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.41% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.55% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10926955 |
| LOTUS | LTS0172209 |
| wikiData | Q27293565 |