6'-O-Desmethylterphenyllin
| Internal ID | 00224876-cb2b-4f71-ade5-e278aefb1760 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 2,5-bis(4-hydroxyphenyl)-4-methoxybenzene-1,3-diol |
| SMILES (Canonical) | COC1=C(C(=C(C=C1C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O |
| SMILES (Isomeric) | COC1=C(C(=C(C=C1C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C19H16O5/c1-24-19-15(11-2-6-13(20)7-3-11)10-16(22)17(18(19)23)12-4-8-14(21)9-5-12/h2-10,20-23H,1H3 |
| InChI Key | ZMEOGHAIJYBVMI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H16O5 |
| Molecular Weight | 324.30 g/mol |
| Exact Mass | 324.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEMBL1801782 |
| CHEBI:67399 |
| 5'-O-Desmethylterphenyllin |
| 5'-Desmethylterphenyllin |
| DTXSID001220990 |
| BDBM50347539 |
| Q27135861 |
| 3'-Methoxy-1,1':4',1''-terphenyl-2',4,4'',6'-tetrol |
| 3'-Methoxy[1,1':4',1''-terphenyl]-2',4,4'',6'-tetrol |
| 1299485-87-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9641 | 96.41% |
| Caco-2 | + | 0.4912 | 49.12% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7690 | 76.90% |
| OATP2B1 inhibitior | - | 0.5600 | 56.00% |
| OATP1B1 inhibitior | + | 0.8305 | 83.05% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8982 | 89.82% |
| P-glycoprotein inhibitior | - | 0.6765 | 67.65% |
| P-glycoprotein substrate | - | 0.9429 | 94.29% |
| CYP3A4 substrate | - | 0.5515 | 55.15% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | + | 0.4222 | 42.22% |
| CYP3A4 inhibition | - | 0.6910 | 69.10% |
| CYP2C9 inhibition | + | 0.7513 | 75.13% |
| CYP2C19 inhibition | + | 0.7433 | 74.33% |
| CYP2D6 inhibition | - | 0.8952 | 89.52% |
| CYP1A2 inhibition | + | 0.7594 | 75.94% |
| CYP2C8 inhibition | + | 0.8317 | 83.17% |
| CYP inhibitory promiscuity | + | 0.8363 | 83.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7823 | 78.23% |
| Carcinogenicity (trinary) | Non-required | 0.5898 | 58.98% |
| Eye corrosion | - | 0.9701 | 97.01% |
| Eye irritation | + | 0.9072 | 90.72% |
| Skin irritation | - | 0.6121 | 61.21% |
| Skin corrosion | - | 0.6307 | 63.07% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4155 | 41.55% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5051 | 50.51% |
| skin sensitisation | - | 0.7670 | 76.70% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6034 | 60.34% |
| Acute Oral Toxicity (c) | III | 0.6737 | 67.37% |
| Estrogen receptor binding | + | 0.9126 | 91.26% |
| Androgen receptor binding | + | 0.8771 | 87.71% |
| Thyroid receptor binding | + | 0.7617 | 76.17% |
| Glucocorticoid receptor binding | + | 0.8684 | 86.84% |
| Aromatase binding | + | 0.7936 | 79.36% |
| PPAR gamma | + | 0.7369 | 73.69% |
| Honey bee toxicity | - | 0.9502 | 95.02% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9358 | 93.58% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 98.74% | 98.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.67% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.86% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.62% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.53% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 90.05% | 91.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.46% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.08% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.47% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.69% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 84.31% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.70% | 90.00% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 83.70% | 89.32% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.15% | 86.92% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.05% | 95.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53262748 |
| LOTUS | LTS0143255 |
| wikiData | Q27135861 |