4''-Deoxyterprenin
| Internal ID | f32ecee7-f0b9-4fda-b63f-3377ddaefbb6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-phenylphenol |
| SMILES (Canonical) | CC(=CCOC1=C(C=C(C=C1)C2=C(C=C(C(=C2O)OC)C3=CC=CC=C3)OC)O)C |
| SMILES (Isomeric) | CC(=CCOC1=C(C=C(C=C1)C2=C(C=C(C(=C2O)OC)C3=CC=CC=C3)OC)O)C |
| InChI | InChI=1S/C25H26O5/c1-16(2)12-13-30-21-11-10-18(14-20(21)26)23-22(28-3)15-19(25(29-4)24(23)27)17-8-6-5-7-9-17/h5-12,14-15,26-27H,13H2,1-4H3 |
| InChI Key | YCBXUIGXLWHDKF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H26O5 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| SCHEMBL7993574 |
| 2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethoxy-5-phenylphenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.6470 | 64.70% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8647 | 86.47% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8984 | 89.84% |
| OATP1B3 inhibitior | + | 0.9065 | 90.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9407 | 94.07% |
| P-glycoprotein inhibitior | + | 0.8694 | 86.94% |
| P-glycoprotein substrate | - | 0.7733 | 77.33% |
| CYP3A4 substrate | + | 0.5358 | 53.58% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | + | 0.3710 | 37.10% |
| CYP3A4 inhibition | - | 0.6853 | 68.53% |
| CYP2C9 inhibition | + | 0.7744 | 77.44% |
| CYP2C19 inhibition | + | 0.8979 | 89.79% |
| CYP2D6 inhibition | - | 0.6545 | 65.45% |
| CYP1A2 inhibition | + | 0.8374 | 83.74% |
| CYP2C8 inhibition | + | 0.8976 | 89.76% |
| CYP inhibitory promiscuity | + | 0.9024 | 90.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8278 | 82.78% |
| Carcinogenicity (trinary) | Non-required | 0.7303 | 73.03% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.6819 | 68.19% |
| Skin irritation | - | 0.8372 | 83.72% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7272 | 72.72% |
| Micronuclear | - | 0.5226 | 52.26% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7469 | 74.69% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7434 | 74.34% |
| Acute Oral Toxicity (c) | III | 0.6404 | 64.04% |
| Estrogen receptor binding | + | 0.9137 | 91.37% |
| Androgen receptor binding | + | 0.8108 | 81.08% |
| Thyroid receptor binding | + | 0.7120 | 71.20% |
| Glucocorticoid receptor binding | + | 0.8968 | 89.68% |
| Aromatase binding | + | 0.7731 | 77.31% |
| PPAR gamma | + | 0.7763 | 77.63% |
| Honey bee toxicity | - | 0.8960 | 89.60% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.52% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.97% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.71% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.38% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.32% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.61% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.75% | 90.20% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.48% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.88% | 94.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.29% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.14% | 90.00% |
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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| There are no matching plants. |
| PubChem | 10046929 |
| LOTUS | LTS0059080 |
| wikiData | Q77371643 |