(E)-1-(4-hydroxy-3-methoxyphenyl)dec-3-en-5-one
| Internal ID | e3d81534-8af4-41d7-81a2-795bc1a8d52b |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (E)-1-(4-hydroxy-3-methoxyphenyl)dec-3-en-5-one |
| SMILES (Canonical) | CCCCCC(=O)C=CCCC1=CC(=C(C=C1)O)OC |
| SMILES (Isomeric) | CCCCCC(=O)/C=C/CCC1=CC(=C(C=C1)O)OC |
| InChI | InChI=1S/C17H24O3/c1-3-4-5-9-15(18)10-7-6-8-14-11-12-16(19)17(13-14)20-2/h7,10-13,19H,3-6,8-9H2,1-2H3/b10-7+ |
| InChI Key | CERFNDVNLCZPSE-JXMROGBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O3 |
| Molecular Weight | 276.40 g/mol |
| Exact Mass | 276.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| Npc296925 |
| [6]-Isoshogaol |
| SCHEMBL8237444 |
| CERFNDVNLCZPSE-JXMROGBWSA-N |
| (E)-1-(4-hydroxy-3-methoxyphenyl)dec-3-en-5-one |
| (e)-1-(4-hydroxy-3-methoxyphenyl) dec-3-en-5-one |
| 3-Decen-5-one, 1-(4-hydroxy-3-methoxyphenyl)-, (3E)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8660 | 86.60% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8042 | 80.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8658 | 86.58% |
| P-glycoprotein inhibitior | - | 0.8435 | 84.35% |
| P-glycoprotein substrate | - | 0.7220 | 72.20% |
| CYP3A4 substrate | + | 0.5319 | 53.19% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8137 | 81.37% |
| CYP3A4 inhibition | - | 0.7130 | 71.30% |
| CYP2C9 inhibition | - | 0.9117 | 91.17% |
| CYP2C19 inhibition | - | 0.5831 | 58.31% |
| CYP2D6 inhibition | - | 0.8292 | 82.92% |
| CYP1A2 inhibition | + | 0.6002 | 60.02% |
| CYP2C8 inhibition | + | 0.9570 | 95.70% |
| CYP inhibitory promiscuity | - | 0.7155 | 71.55% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7986 | 79.86% |
| Carcinogenicity (trinary) | Non-required | 0.6917 | 69.17% |
| Eye corrosion | - | 0.9265 | 92.65% |
| Eye irritation | + | 0.8311 | 83.11% |
| Skin irritation | - | 0.6501 | 65.01% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7371 | 73.71% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | + | 0.5787 | 57.87% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8228 | 82.28% |
| Acute Oral Toxicity (c) | III | 0.6916 | 69.16% |
| Estrogen receptor binding | + | 0.8214 | 82.14% |
| Androgen receptor binding | - | 0.5492 | 54.92% |
| Thyroid receptor binding | + | 0.6656 | 66.56% |
| Glucocorticoid receptor binding | + | 0.7443 | 74.43% |
| Aromatase binding | + | 0.5836 | 58.36% |
| PPAR gamma | + | 0.6833 | 68.33% |
| Honey bee toxicity | - | 0.9614 | 96.14% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7010 | 70.10% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.96% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.97% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.15% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.84% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.14% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.31% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.63% | 90.20% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.82% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.44% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
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