1-(2,4-Dihydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-one
| Internal ID | bb969d8f-056d-45ab-bdb8-7bf743be0a96 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 1-(2,4-dihydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)heptan-3-one |
| SMILES (Canonical) | COC1=CC=C(C=C1)CCCCC(=O)CCC2=C(C(=C(C=C2)O)OC)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)CCCCC(=O)CCC2=C(C(=C(C=C2)O)OC)O |
| InChI | InChI=1S/C21H26O5/c1-25-18-12-7-15(8-13-18)5-3-4-6-17(22)11-9-16-10-14-19(23)21(26-2)20(16)24/h7-8,10,12-14,23-24H,3-6,9,11H2,1-2H3 |
| InChI Key | RLOXNCZVTMZVET-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9240 | 92.40% |
| Caco-2 | + | 0.6218 | 62.18% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9135 | 91.35% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8974 | 89.74% |
| OATP1B3 inhibitior | + | 0.9188 | 91.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9560 | 95.60% |
| P-glycoprotein inhibitior | + | 0.6416 | 64.16% |
| P-glycoprotein substrate | - | 0.7537 | 75.37% |
| CYP3A4 substrate | + | 0.5590 | 55.90% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | + | 0.4083 | 40.83% |
| CYP3A4 inhibition | - | 0.5326 | 53.26% |
| CYP2C9 inhibition | + | 0.5443 | 54.43% |
| CYP2C19 inhibition | + | 0.7418 | 74.18% |
| CYP2D6 inhibition | - | 0.7120 | 71.20% |
| CYP1A2 inhibition | + | 0.8488 | 84.88% |
| CYP2C8 inhibition | + | 0.6364 | 63.64% |
| CYP inhibitory promiscuity | - | 0.5326 | 53.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8623 | 86.23% |
| Carcinogenicity (trinary) | Non-required | 0.7546 | 75.46% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.7598 | 75.98% |
| Skin irritation | - | 0.7682 | 76.82% |
| Skin corrosion | - | 0.9121 | 91.21% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8245 | 82.45% |
| Micronuclear | - | 0.7382 | 73.82% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8516 | 85.16% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8392 | 83.92% |
| Acute Oral Toxicity (c) | III | 0.7172 | 71.72% |
| Estrogen receptor binding | + | 0.9149 | 91.49% |
| Androgen receptor binding | + | 0.7492 | 74.92% |
| Thyroid receptor binding | + | 0.6751 | 67.51% |
| Glucocorticoid receptor binding | + | 0.7857 | 78.57% |
| Aromatase binding | + | 0.7100 | 71.00% |
| PPAR gamma | + | 0.7094 | 70.94% |
| Honey bee toxicity | - | 0.9038 | 90.38% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 | 99.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.21% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.88% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.58% | 90.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.83% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.00% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.34% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.66% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.66% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.56% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.68% | 96.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.00% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.59% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.10% | 99.15% |
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compound!
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