Prenylterphenyllin G
| Internal ID | 9abff923-ecdb-41be-b88c-27162f548dfd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 2,5-dimethoxy-6-[3-methoxy-4-(2-methylpentan-2-yloxy)phenyl]-3-phenylphenol |
| SMILES (Canonical) | CCCC(C)(C)OC1=C(C=C(C=C1)C2=C(C=C(C(=C2O)OC)C3=CC=CC=C3)OC)OC |
| SMILES (Isomeric) | CCCC(C)(C)OC1=C(C=C(C=C1)C2=C(C=C(C(=C2O)OC)C3=CC=CC=C3)OC)OC |
| InChI | InChI=1S/C27H32O5/c1-7-15-27(2,3)32-21-14-13-19(16-22(21)29-4)24-23(30-5)17-20(26(31-6)25(24)28)18-11-9-8-10-12-18/h8-14,16-17,28H,7,15H2,1-6H3 |
| InChI Key | HZPCYEREFRCPHE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32O5 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7124 | 71.24% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8687 | 86.87% |
| OATP2B1 inhibitior | - | 0.8673 | 86.73% |
| OATP1B1 inhibitior | + | 0.8224 | 82.24% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9904 | 99.04% |
| P-glycoprotein inhibitior | + | 0.9090 | 90.90% |
| P-glycoprotein substrate | - | 0.5489 | 54.89% |
| CYP3A4 substrate | + | 0.5413 | 54.13% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | + | 0.4683 | 46.83% |
| CYP3A4 inhibition | - | 0.7103 | 71.03% |
| CYP2C9 inhibition | + | 0.5174 | 51.74% |
| CYP2C19 inhibition | - | 0.5568 | 55.68% |
| CYP2D6 inhibition | - | 0.8901 | 89.01% |
| CYP1A2 inhibition | - | 0.6557 | 65.57% |
| CYP2C8 inhibition | + | 0.9129 | 91.29% |
| CYP inhibitory promiscuity | - | 0.6040 | 60.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7843 | 78.43% |
| Carcinogenicity (trinary) | Non-required | 0.6153 | 61.53% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.7939 | 79.39% |
| Skin irritation | - | 0.8337 | 83.37% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8066 | 80.66% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8352 | 83.52% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8354 | 83.54% |
| Acute Oral Toxicity (c) | III | 0.7205 | 72.05% |
| Estrogen receptor binding | + | 0.8637 | 86.37% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | + | 0.8441 | 84.41% |
| Glucocorticoid receptor binding | + | 0.8392 | 83.92% |
| Aromatase binding | + | 0.7000 | 70.00% |
| PPAR gamma | + | 0.8424 | 84.24% |
| Honey bee toxicity | - | 0.9132 | 91.32% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5651 | 56.51% |
| Fish aquatic toxicity | + | 0.9806 | 98.06% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.13% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.50% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.31% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.31% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.62% | 90.20% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.31% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.28% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.09% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.27% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.58% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.80% | 97.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.07% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 146684993 |
| LOTUS | LTS0003479 |
| wikiData | Q105035782 |