3,3''-dihydroxy-6'-O-desmethylterphenyllin
| Internal ID | 395af1ee-161f-44cd-b2ed-bb2fe4a9bfa3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 2,5-bis(3,4-dihydroxyphenyl)-4-methoxybenzene-1,3-diol |
| SMILES (Canonical) | COC1=C(C(=C(C=C1C2=CC(=C(C=C2)O)O)O)C3=CC(=C(C=C3)O)O)O |
| SMILES (Isomeric) | COC1=C(C(=C(C=C1C2=CC(=C(C=C2)O)O)O)C3=CC(=C(C=C3)O)O)O |
| InChI | InChI=1S/C19H16O7/c1-26-19-11(9-2-4-12(20)14(22)6-9)8-16(24)17(18(19)25)10-3-5-13(21)15(23)7-10/h2-8,20-25H,1H3 |
| InChI Key | VKBPMLDNIWHWKC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H16O7 |
| Molecular Weight | 356.30 g/mol |
| Exact Mass | 356.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| CHEMBL465798 |
| CHEBI:67401 |
| BDBM50347541 |
| Q27135863 |
| 2,5-bis(3,4-dihydroxyphenyl)-4-methoxybenzene-1,3-diol |
| 3'-Methoxy-1,1':4',1''-terphenyl-2',3,3'',4,4'',6'-hexol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9375 | 93.75% |
| Caco-2 | - | 0.5335 | 53.35% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7568 | 75.68% |
| OATP2B1 inhibitior | + | 0.5857 | 58.57% |
| OATP1B1 inhibitior | + | 0.9099 | 90.99% |
| OATP1B3 inhibitior | + | 0.9733 | 97.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7957 | 79.57% |
| P-glycoprotein inhibitior | - | 0.7324 | 73.24% |
| P-glycoprotein substrate | - | 0.9414 | 94.14% |
| CYP3A4 substrate | - | 0.5717 | 57.17% |
| CYP2C9 substrate | - | 0.7864 | 78.64% |
| CYP2D6 substrate | + | 0.3759 | 37.59% |
| CYP3A4 inhibition | - | 0.7640 | 76.40% |
| CYP2C9 inhibition | - | 0.5507 | 55.07% |
| CYP2C19 inhibition | - | 0.6770 | 67.70% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | + | 0.7384 | 73.84% |
| CYP2C8 inhibition | + | 0.7889 | 78.89% |
| CYP inhibitory promiscuity | + | 0.7003 | 70.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.5550 | 55.50% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | + | 0.8144 | 81.44% |
| Skin irritation | - | 0.6112 | 61.12% |
| Skin corrosion | - | 0.5870 | 58.70% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7363 | 73.63% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7030 | 70.30% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7524 | 75.24% |
| Acute Oral Toxicity (c) | III | 0.7206 | 72.06% |
| Estrogen receptor binding | + | 0.9000 | 90.00% |
| Androgen receptor binding | + | 0.8573 | 85.73% |
| Thyroid receptor binding | + | 0.7776 | 77.76% |
| Glucocorticoid receptor binding | + | 0.8558 | 85.58% |
| Aromatase binding | + | 0.7567 | 75.67% |
| PPAR gamma | + | 0.8017 | 80.17% |
| Honey bee toxicity | - | 0.9141 | 91.41% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9460 | 94.60% |
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 | 98.53% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.54% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 93.28% | 91.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.21% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.55% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.82% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.41% | 98.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.25% | 95.64% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.13% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.34% | 94.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 84.66% | 93.24% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.62% | 80.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.52% | 90.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.56% | 88.48% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.21% | 93.31% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.48% | 98.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.88% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 80.60% | 90.71% |
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 | 10316213 |
| LOTUS | LTS0190040 |
| wikiData | Q27135863 |