3'-(3-Acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-2',4',6'-trihydroxy-5'-(3-methyl-2-butenyl)butyrophenone
| Internal ID | 44f7da04-3a5b-4364-8790-a5332defa35c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]butan-1-one |
| SMILES (Canonical) | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)C)O)C)OC)O)CC=C(C)C)O |
| SMILES (Isomeric) | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)C)O)C)OC)O)CC=C(C)C)O |
| InChI | InChI=1S/C26H32O8/c1-7-8-18(28)20-23(31)15(10-9-12(2)3)22(30)16(24(20)32)11-17-25(33)19(14(5)27)21(29)13(4)26(17)34-6/h9,29-33H,7-8,10-11H2,1-6H3 |
| InChI Key | VHWVAUMYWMFFFU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H32O8 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| 3'-(3-Acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-2',4',6'-trihydroxy-5'-(3-methyl-2-butenyl)butyrophenone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.6044 | 60.44% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8632 | 86.32% |
| OATP2B1 inhibitior | - | 0.7088 | 70.88% |
| OATP1B1 inhibitior | + | 0.7302 | 73.02% |
| OATP1B3 inhibitior | + | 0.8733 | 87.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6450 | 64.50% |
| P-glycoprotein inhibitior | - | 0.6032 | 60.32% |
| P-glycoprotein substrate | - | 0.7163 | 71.63% |
| CYP3A4 substrate | + | 0.5588 | 55.88% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.7946 | 79.46% |
| CYP3A4 inhibition | + | 0.6393 | 63.93% |
| CYP2C9 inhibition | + | 0.6035 | 60.35% |
| CYP2C19 inhibition | + | 0.7505 | 75.05% |
| CYP2D6 inhibition | - | 0.6967 | 69.67% |
| CYP1A2 inhibition | + | 0.7507 | 75.07% |
| CYP2C8 inhibition | + | 0.4678 | 46.78% |
| CYP inhibitory promiscuity | + | 0.6779 | 67.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8078 | 80.78% |
| Carcinogenicity (trinary) | Non-required | 0.7484 | 74.84% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.5487 | 54.87% |
| Skin irritation | - | 0.8077 | 80.77% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4386 | 43.86% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7721 | 77.21% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8632 | 86.32% |
| Acute Oral Toxicity (c) | III | 0.4573 | 45.73% |
| Estrogen receptor binding | + | 0.8642 | 86.42% |
| Androgen receptor binding | - | 0.5855 | 58.55% |
| Thyroid receptor binding | - | 0.5492 | 54.92% |
| Glucocorticoid receptor binding | + | 0.7142 | 71.42% |
| Aromatase binding | + | 0.6290 | 62.90% |
| PPAR gamma | + | 0.7378 | 73.78% |
| Honey bee toxicity | - | 0.8551 | 85.51% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.89% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.57% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.04% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.71% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.00% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.57% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.12% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.85% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.96% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.70% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.70% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.93% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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