Prenylterphenyllin J
| Internal ID | 45877075-25cf-477d-a69b-284e2edd5273 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 2-(3,4-dimethoxyphenyl)-5-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6-dimethoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O6/c1-16(2)7-8-18-13-17(9-11-21(18)28)20-15-24(32-5)25(26(29)27(20)33-6)19-10-12-22(30-3)23(14-19)31-4/h7,9-15,28-29H,8H2,1-6H3 |
| InChI Key | ZUXPOZULAOSKSG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H30O6 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL4462591 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.6909 | 69.09% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7808 | 78.08% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.8804 | 88.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9873 | 98.73% |
| P-glycoprotein inhibitior | + | 0.8730 | 87.30% |
| P-glycoprotein substrate | - | 0.6920 | 69.20% |
| CYP3A4 substrate | + | 0.5358 | 53.58% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4334 | 43.34% |
| CYP3A4 inhibition | - | 0.7900 | 79.00% |
| CYP2C9 inhibition | + | 0.7886 | 78.86% |
| CYP2C19 inhibition | + | 0.9063 | 90.63% |
| CYP2D6 inhibition | - | 0.7297 | 72.97% |
| CYP1A2 inhibition | + | 0.6647 | 66.47% |
| CYP2C8 inhibition | + | 0.8155 | 81.55% |
| CYP inhibitory promiscuity | + | 0.8857 | 88.57% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8114 | 81.14% |
| Carcinogenicity (trinary) | Non-required | 0.6827 | 68.27% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.6319 | 63.19% |
| Skin irritation | - | 0.8344 | 83.44% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8060 | 80.60% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7080 | 70.80% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7719 | 77.19% |
| Acute Oral Toxicity (c) | III | 0.6700 | 67.00% |
| Estrogen receptor binding | + | 0.9087 | 90.87% |
| Androgen receptor binding | + | 0.8012 | 80.12% |
| Thyroid receptor binding | + | 0.7890 | 78.90% |
| Glucocorticoid receptor binding | + | 0.8897 | 88.97% |
| Aromatase binding | + | 0.7556 | 75.56% |
| PPAR gamma | + | 0.8045 | 80.45% |
| Honey bee toxicity | - | 0.8390 | 83.90% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 97.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.49% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 94.62% | 98.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.21% | 99.15% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 92.94% | 95.12% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 91.36% | 88.48% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.28% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.11% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.19% | 92.68% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.53% | 92.94% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 86.75% | 89.32% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.72% | 85.14% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 86.62% | 92.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.86% | 95.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.42% | 90.20% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.27% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.67% | 96.12% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.42% | 97.28% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.45% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.82% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.50% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.34% | 92.62% |
| CHEMBL3194 | P02766 | Transthyretin | 80.82% | 90.71% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.74% | 91.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.69% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.66% | 96.95% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.31% | 83.10% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.00% | 94.03% |
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| PubChem | 146684996 |
| LOTUS | LTS0055572 |
| wikiData | Q105384175 |