barceloneic acid B
| Internal ID | e7dacc03-c9da-4088-bcd9-fe85a7d2684f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 2-(2-carboxy-6-hydroxy-4-methoxyphenoxy)-6-hydroxy-4-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O8/c1-7-3-10(17)13(16(21)22)12(4-7)24-14-9(15(19)20)5-8(23-2)6-11(14)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22) |
| InChI Key | BMKJMWKTRHWAPN-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C16H14O8 |
| Molecular Weight | 334.28 g/mol |
| Exact Mass | 334.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| Y5F92XBQ7Y |
| 167875-41-4 |
| UNII-Y5F92XBQ7Y |
| 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-3-hydroxy-5-methoxybenzoic acid |
| Benzoic acid, 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-3-hydroxy-5-methoxy- |
| CHEMBL503786 |
| DTXSID40439416 |
| Q15410245 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9146 | 91.46% |
| Caco-2 | + | 0.5850 | 58.50% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7907 | 79.07% |
| OATP2B1 inhibitior | - | 0.6906 | 69.06% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | - | 0.2733 | 27.33% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6265 | 62.65% |
| P-glycoprotein inhibitior | - | 0.7677 | 76.77% |
| P-glycoprotein substrate | - | 0.9453 | 94.53% |
| CYP3A4 substrate | - | 0.6056 | 60.56% |
| CYP2C9 substrate | - | 0.6258 | 62.58% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.8738 | 87.38% |
| CYP2C9 inhibition | - | 0.5741 | 57.41% |
| CYP2C19 inhibition | - | 0.8254 | 82.54% |
| CYP2D6 inhibition | - | 0.8685 | 86.85% |
| CYP1A2 inhibition | - | 0.6712 | 67.12% |
| CYP2C8 inhibition | + | 0.5419 | 54.19% |
| CYP inhibitory promiscuity | - | 0.7410 | 74.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7708 | 77.08% |
| Carcinogenicity (trinary) | Non-required | 0.7374 | 73.74% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | + | 0.8699 | 86.99% |
| Skin irritation | - | 0.7176 | 71.76% |
| Skin corrosion | - | 0.8992 | 89.92% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5886 | 58.86% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6285 | 62.85% |
| skin sensitisation | - | 0.9005 | 90.05% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7308 | 73.08% |
| Acute Oral Toxicity (c) | III | 0.5323 | 53.23% |
| Estrogen receptor binding | + | 0.7837 | 78.37% |
| Androgen receptor binding | + | 0.6260 | 62.60% |
| Thyroid receptor binding | - | 0.6176 | 61.76% |
| Glucocorticoid receptor binding | + | 0.7429 | 74.29% |
| Aromatase binding | - | 0.5092 | 50.92% |
| PPAR gamma | + | 0.7537 | 75.37% |
| Honey bee toxicity | - | 0.8966 | 89.66% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.64% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.13% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.69% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.42% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 88.89% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.77% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 86.57% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.77% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.44% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.17% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.64% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.11% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.98% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.77% | 96.95% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.16% | 95.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.59% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.41% | 86.33% |
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 | 10404622 |
| LOTUS | LTS0200469 |
| wikiData | Q15410245 |