1-(3,5-Dihydroxy-4-methoxyphenyl)-7-phenylheptan-3-one
| Internal ID | 9fe7f30c-9c56-4135-834c-082155c98a96 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 1-(3,5-dihydroxy-4-methoxyphenyl)-7-phenylheptan-3-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1O)CCC(=O)CCCCC2=CC=CC=C2)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1O)CCC(=O)CCCCC2=CC=CC=C2)O |
| InChI | InChI=1S/C20H24O4/c1-24-20-18(22)13-16(14-19(20)23)11-12-17(21)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,13-14,22-23H,5-6,9-12H2,1H3 |
| InChI Key | BBWDATRBMFZKCL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9121 | 91.21% |
| Caco-2 | + | 0.6330 | 63.30% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9075 | 90.75% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8829 | 88.29% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9236 | 92.36% |
| P-glycoprotein inhibitior | - | 0.4403 | 44.03% |
| P-glycoprotein substrate | - | 0.7741 | 77.41% |
| CYP3A4 substrate | + | 0.5158 | 51.58% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | + | 0.4083 | 40.83% |
| CYP3A4 inhibition | + | 0.5651 | 56.51% |
| CYP2C9 inhibition | + | 0.7130 | 71.30% |
| CYP2C19 inhibition | + | 0.8225 | 82.25% |
| CYP2D6 inhibition | - | 0.7327 | 73.27% |
| CYP1A2 inhibition | + | 0.8611 | 86.11% |
| CYP2C8 inhibition | + | 0.6642 | 66.42% |
| CYP inhibitory promiscuity | + | 0.5899 | 58.99% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8334 | 83.34% |
| Carcinogenicity (trinary) | Non-required | 0.7331 | 73.31% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.6804 | 68.04% |
| Skin irritation | - | 0.7099 | 70.99% |
| Skin corrosion | - | 0.9024 | 90.24% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9021 | 90.21% |
| Micronuclear | - | 0.7282 | 72.82% |
| Hepatotoxicity | - | 0.5944 | 59.44% |
| skin sensitisation | - | 0.8467 | 84.67% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8343 | 83.43% |
| Acute Oral Toxicity (c) | III | 0.7121 | 71.21% |
| Estrogen receptor binding | + | 0.7792 | 77.92% |
| Androgen receptor binding | + | 0.5865 | 58.65% |
| Thyroid receptor binding | + | 0.6498 | 64.98% |
| Glucocorticoid receptor binding | - | 0.4877 | 48.77% |
| Aromatase binding | + | 0.6756 | 67.56% |
| PPAR gamma | + | 0.6937 | 69.37% |
| Honey bee toxicity | - | 0.9292 | 92.92% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | + | 0.9523 | 95.23% |
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 | 97.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.18% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.70% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.35% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.93% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.75% | 96.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.93% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.44% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.30% | 90.00% |
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compound!
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