6,6'-Dihydroxy-(1,1'-biphenyl)-3,3'-dicarboxylic acid
| Internal ID | ec77846e-86fb-4596-90ab-03e03b7060ba |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives |
| IUPAC Name | 3-(5-carboxy-2-hydroxyphenyl)-4-hydroxybenzoic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C(=O)O)C2=C(C=CC(=C2)C(=O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C(=O)O)C2=C(C=CC(=C2)C(=O)O)O)O |
| InChI | InChI=1S/C14H10O6/c15-11-3-1-7(13(17)18)5-9(11)10-6-8(14(19)20)2-4-12(10)16/h1-6,15-16H,(H,17,18)(H,19,20) |
| InChI Key | VGVSRIHLEXTDBG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H10O6 |
| Molecular Weight | 274.22 g/mol |
| Exact Mass | 274.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dicarboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.5447 | 54.47% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.9554 | 95.54% |
| OATP2B1 inhibitior | - | 0.6838 | 68.38% |
| OATP1B1 inhibitior | + | 0.9690 | 96.90% |
| OATP1B3 inhibitior | - | 0.2173 | 21.73% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7645 | 76.45% |
| P-glycoprotein inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein substrate | - | 0.9880 | 98.80% |
| CYP3A4 substrate | - | 0.8092 | 80.92% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.9565 | 95.65% |
| CYP2C9 inhibition | + | 0.6369 | 63.69% |
| CYP2C19 inhibition | - | 0.7425 | 74.25% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.8856 | 88.56% |
| CYP2C8 inhibition | - | 0.7354 | 73.54% |
| CYP inhibitory promiscuity | - | 0.8278 | 82.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6758 | 67.58% |
| Carcinogenicity (trinary) | Non-required | 0.6509 | 65.09% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | + | 0.9841 | 98.41% |
| Skin irritation | + | 0.5353 | 53.53% |
| Skin corrosion | - | 0.9821 | 98.21% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8701 | 87.01% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5387 | 53.87% |
| Acute Oral Toxicity (c) | III | 0.5988 | 59.88% |
| Estrogen receptor binding | + | 0.6597 | 65.97% |
| Androgen receptor binding | + | 0.7448 | 74.48% |
| Thyroid receptor binding | - | 0.5555 | 55.55% |
| Glucocorticoid receptor binding | + | 0.8138 | 81.38% |
| Aromatase binding | + | 0.5697 | 56.97% |
| PPAR gamma | + | 0.5620 | 56.20% |
| Honey bee toxicity | - | 0.9796 | 97.96% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 96.23% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.26% | 91.49% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 88.63% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.98% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.19% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.35% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.78% | 99.17% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 81.79% | 89.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.79% | 87.67% |
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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| PubChem | 76328834 |
| NPASS | NPC22557 |
| LOTUS | LTS0153670 |
| wikiData | Q104199382 |