3-Methoxyterprenin
| Internal ID | bd8f0c98-39d9-4e39-9ace-b787bb288972 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 3-(4-hydroxyphenyl)-2,5-dimethoxy-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]phenol |
| SMILES (Canonical) | CC(=CCOC1=C(C=C(C=C1)C2=C(C=C(C(=C2O)OC)C3=CC=C(C=C3)O)OC)OC)C |
| SMILES (Isomeric) | CC(=CCOC1=C(C=C(C=C1)C2=C(C=C(C(=C2O)OC)C3=CC=C(C=C3)O)OC)OC)C |
| InChI | InChI=1S/C26H28O6/c1-16(2)12-13-32-21-11-8-18(14-22(21)29-3)24-23(30-4)15-20(26(31-5)25(24)28)17-6-9-19(27)10-7-17/h6-12,14-15,27-28H,13H2,1-5H3 |
| InChI Key | DRMJSVKKPZSZSW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H28O6 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| SCHEMBL7860585 |
| 3-(4-hydroxyphenyl)-2,5-dimethoxy-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.6443 | 64.43% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8636 | 86.36% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.8727 | 87.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9699 | 96.99% |
| P-glycoprotein inhibitior | + | 0.8839 | 88.39% |
| P-glycoprotein substrate | - | 0.6623 | 66.23% |
| CYP3A4 substrate | + | 0.5684 | 56.84% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | + | 0.3710 | 37.10% |
| CYP3A4 inhibition | - | 0.7057 | 70.57% |
| CYP2C9 inhibition | + | 0.7543 | 75.43% |
| CYP2C19 inhibition | + | 0.8911 | 89.11% |
| CYP2D6 inhibition | - | 0.7503 | 75.03% |
| CYP1A2 inhibition | + | 0.8208 | 82.08% |
| CYP2C8 inhibition | + | 0.9251 | 92.51% |
| CYP inhibitory promiscuity | + | 0.8800 | 88.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8178 | 81.78% |
| Carcinogenicity (trinary) | Non-required | 0.7304 | 73.04% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.7616 | 76.16% |
| Skin irritation | - | 0.8522 | 85.22% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7876 | 78.76% |
| Micronuclear | - | 0.5126 | 51.26% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6932 | 69.32% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7337 | 73.37% |
| Acute Oral Toxicity (c) | III | 0.6347 | 63.47% |
| Estrogen receptor binding | + | 0.9395 | 93.95% |
| Androgen receptor binding | + | 0.8427 | 84.27% |
| Thyroid receptor binding | + | 0.7336 | 73.36% |
| Glucocorticoid receptor binding | + | 0.8735 | 87.35% |
| Aromatase binding | + | 0.7393 | 73.93% |
| PPAR gamma | + | 0.7659 | 76.59% |
| Honey bee toxicity | - | 0.8928 | 89.28% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 95.51% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.33% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.09% | 98.35% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 93.27% | 95.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.24% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.14% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.66% | 99.15% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 88.57% | 89.32% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.38% | 95.78% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.88% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.01% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.07% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.63% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.28% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.75% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.28% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.84% | 86.92% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.05% | 92.38% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.99% | 91.71% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 81.87% | 88.48% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.68% | 94.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.41% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10365739 |
| LOTUS | LTS0243998 |
| wikiData | Q77422093 |