3-Methoxy-2-(6-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-5-(3-methyl-2-butenyl)phenol
| Internal ID | 5d0320e3-37f9-431a-a183-e2a39ecd35c2 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 3-methoxy-2-(6-methoxy-2,2-dimethylchromen-8-yl)-5-(3-methylbut-2-enyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O4/c1-15(2)7-8-16-11-20(25)22(21(12-16)27-6)19-14-18(26-5)13-17-9-10-24(3,4)28-23(17)19/h7,9-14,25H,8H2,1-6H3 |
| InChI Key | ZZBKZQFAVYCQQS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H28O4 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| UNII-ABY6492Q82 |
| 3-Methoxy-2-(6-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-5-(3-methyl-2-butenyl)phenol |
| Phenol, 3-methoxy-2-(6-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-5-(3-methyl-2-buten-1-yl)- |
| Phenol, 3-methoxy-2-(6-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-5-(3-methyl-2-butenyl)- |
| 80955-49-3 |
| 3-methoxy-2-(6-methoxy-2,2-dimethylchromen-8-yl)-5-(3-methylbut-2-enyl)phenol |
| RefChem:94565 |
| 6-Methoxy-8<6'-hydroxy-2'-methoxy-4'(3''-methyl-2''-butenyl)phenyl>2,2-dimethylchromene |
| CHEBI:227180 |
| Q27273852 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.7794 | 77.94% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7226 | 72.26% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8364 | 83.64% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9406 | 94.06% |
| P-glycoprotein inhibitior | + | 0.8001 | 80.01% |
| P-glycoprotein substrate | - | 0.5233 | 52.33% |
| CYP3A4 substrate | + | 0.6524 | 65.24% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | + | 0.4032 | 40.32% |
| CYP3A4 inhibition | - | 0.5375 | 53.75% |
| CYP2C9 inhibition | + | 0.8144 | 81.44% |
| CYP2C19 inhibition | + | 0.9538 | 95.38% |
| CYP2D6 inhibition | - | 0.7440 | 74.40% |
| CYP1A2 inhibition | + | 0.6542 | 65.42% |
| CYP2C8 inhibition | + | 0.7318 | 73.18% |
| CYP inhibitory promiscuity | + | 0.9359 | 93.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6665 | 66.65% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | + | 0.5535 | 55.35% |
| Skin irritation | - | 0.7716 | 77.16% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8245 | 82.45% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8302 | 83.02% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5712 | 57.12% |
| Acute Oral Toxicity (c) | III | 0.6632 | 66.32% |
| Estrogen receptor binding | + | 0.9034 | 90.34% |
| Androgen receptor binding | - | 0.5608 | 56.08% |
| Thyroid receptor binding | + | 0.8257 | 82.57% |
| Glucocorticoid receptor binding | + | 0.8772 | 87.72% |
| Aromatase binding | + | 0.7582 | 75.82% |
| PPAR gamma | + | 0.8607 | 86.07% |
| Honey bee toxicity | - | 0.7920 | 79.20% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 99.39% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.91% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.38% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.75% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.43% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.70% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.63% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.78% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.39% | 99.15% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.21% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.56% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.86% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.65% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.20% | 98.75% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.20% | 85.49% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.16% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.98% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.27% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.67% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.65% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 119025830 |
| LOTUS | LTS0252448 |
| wikiData | Q27273852 |