Vialinin A
| Internal ID | 06b9ae99-5153-4e33-8cf5-478ac876b69f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)O)C4=CC=C(C=C4)O)OC(=O)CC5=CC=CC=C5 |
| SMILES (Isomeric) | C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)O)C4=CC=C(C=C4)O)OC(=O)CC5=CC=CC=C5 |
| InChI | InChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-31(39)32(40)30(24-13-17-26(36)18-14-24)34(42-28(38)20-22-9-5-2-6-10-22)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2 |
| InChI Key | NOJUKCRPSUMHQQ-UHFFFAOYSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C34H26O8 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| 858134-23-3 |
| [3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate |
| DTXSID00468621 |
| (3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl) 2-phenylacetate |
| RefChem:934014 |
| DTXCID90419440 |
| Terrestrin A |
| MFCD11113135 |
| 1,1'-(4,4'',5',6'-Tetrahydroxy[1,1':4',1''-terphenyl]-2',3'-diyl) benzeneacetic acid ester |
| GTPL8669 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9269 | 92.69% |
| Caco-2 | - | 0.8708 | 87.08% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8915 | 89.15% |
| OATP2B1 inhibitior | - | 0.5634 | 56.34% |
| OATP1B1 inhibitior | + | 0.8577 | 85.77% |
| OATP1B3 inhibitior | + | 0.8774 | 87.74% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9185 | 91.85% |
| P-glycoprotein inhibitior | + | 0.8152 | 81.52% |
| P-glycoprotein substrate | - | 0.9447 | 94.47% |
| CYP3A4 substrate | - | 0.5387 | 53.87% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7962 | 79.62% |
| CYP3A4 inhibition | - | 0.9305 | 93.05% |
| CYP2C9 inhibition | - | 0.6661 | 66.61% |
| CYP2C19 inhibition | - | 0.8814 | 88.14% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.7492 | 74.92% |
| CYP2C8 inhibition | + | 0.8996 | 89.96% |
| CYP inhibitory promiscuity | - | 0.8548 | 85.48% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7997 | 79.97% |
| Carcinogenicity (trinary) | Non-required | 0.6179 | 61.79% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.5348 | 53.48% |
| Skin irritation | - | 0.7375 | 73.75% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7258 | 72.58% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7832 | 78.32% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7229 | 72.29% |
| Acute Oral Toxicity (c) | III | 0.7014 | 70.14% |
| Estrogen receptor binding | + | 0.8345 | 83.45% |
| Androgen receptor binding | + | 0.8148 | 81.48% |
| Thyroid receptor binding | - | 0.5115 | 51.15% |
| Glucocorticoid receptor binding | + | 0.6196 | 61.96% |
| Aromatase binding | - | 0.6319 | 63.19% |
| PPAR gamma | + | 0.7155 | 71.55% |
| Honey bee toxicity | - | 0.8837 | 88.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5055 | 50.55% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 96.06% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.08% | 91.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.46% | 95.64% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.41% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.91% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.74% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.43% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.43% | 92.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.78% | 99.15% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.22% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
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 | 11563133 |
| LOTUS | LTS0090424 |
| wikiData | Q27089142 |