3-Methoxy-2-((6-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)oxy)-5-(3-methyl-2-butenyl)phenol
| Internal ID | e7c56c2b-8238-451c-ad5a-423c9c0d44de |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 3-methoxy-2-(6-methoxy-2,2-dimethylchromen-8-yl)oxy-5-(3-methylbut-2-enyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O5/c1-15(2)7-8-16-11-19(25)23(20(12-16)27-6)28-21-14-18(26-5)13-17-9-10-24(3,4)29-22(17)21/h7,9-14,25H,8H2,1-6H3 |
| InChI Key | RLFQQEPSNGTXRX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H28O5 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| UNII-T83Y9D15UO |
| 3-Methoxy-2-((6-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)oxy)-5-(3-methyl-2-butenyl)phenol |
| 80955-48-2 |
| 3-methoxy-2-(6-methoxy-2,2-dimethylchromen-8-yl)oxy-5-(3-methylbut-2-enyl)phenol |
| RefChem:94564 |
| 6-Methoxy-8<6'-hydroxy-2'-methoxy-4'(3''-methyl-2''-butenyl)phenoxy>2,2-dimethylchromene |
| CHEBI:210398 |
| Q27289798 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9800 | 98.00% |
| Caco-2 | + | 0.7348 | 73.48% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5814 | 58.14% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.8455 | 84.55% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9335 | 93.35% |
| P-glycoprotein inhibitior | + | 0.8656 | 86.56% |
| P-glycoprotein substrate | - | 0.5836 | 58.36% |
| CYP3A4 substrate | + | 0.6439 | 64.39% |
| CYP2C9 substrate | + | 0.7867 | 78.67% |
| CYP2D6 substrate | + | 0.3659 | 36.59% |
| CYP3A4 inhibition | - | 0.5992 | 59.92% |
| CYP2C9 inhibition | + | 0.6070 | 60.70% |
| CYP2C19 inhibition | + | 0.9153 | 91.53% |
| CYP2D6 inhibition | - | 0.5362 | 53.62% |
| CYP1A2 inhibition | + | 0.7510 | 75.10% |
| CYP2C8 inhibition | + | 0.7760 | 77.60% |
| CYP inhibitory promiscuity | + | 0.8549 | 85.49% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6847 | 68.47% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7409 | 74.09% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8445 | 84.45% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5422 | 54.22% |
| skin sensitisation | - | 0.7726 | 77.26% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6189 | 61.89% |
| Acute Oral Toxicity (c) | III | 0.6676 | 66.76% |
| Estrogen receptor binding | + | 0.8675 | 86.75% |
| Androgen receptor binding | - | 0.6228 | 62.28% |
| Thyroid receptor binding | + | 0.6698 | 66.98% |
| Glucocorticoid receptor binding | + | 0.7480 | 74.80% |
| Aromatase binding | + | 0.7108 | 71.08% |
| PPAR gamma | + | 0.7849 | 78.49% |
| Honey bee toxicity | - | 0.7861 | 78.61% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.24% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 93.70% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.72% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.64% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.28% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.81% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.40% | 91.07% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.90% | 89.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.55% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.16% | 92.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.77% | 90.20% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.71% | 85.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.62% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.01% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.42% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.36% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.30% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 119025779 |
| LOTUS | LTS0185650 |
| wikiData | Q27289798 |