Coloratin B
| Internal ID | 35f0073e-46a7-4174-ba05-8280f5b25528 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | 3,5-dimethoxy-2-methoxycarbonylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O6/c1-15-6-4-7(10(12)13)9(11(14)17-3)8(5-6)16-2/h4-5H,1-3H3,(H,12,13) |
| InChI Key | IVQQBKGPJZNVKB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O6 |
| Molecular Weight | 240.21 g/mol |
| Exact Mass | 240.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 3,5-dimethoxy-2-methoxycarbonylbenzoic acid |
| RefChem:127522 |
| 2-carbomethoxyl-3,5-dimethoxybenzoic acid |
| 3,5-Dimethoxy-2-(methoxycarbonyl)benzoate |
| CHEBI:216130 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.5384 | 53.84% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.9112 | 91.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9314 | 93.14% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9437 | 94.37% |
| P-glycoprotein inhibitior | - | 0.9105 | 91.05% |
| P-glycoprotein substrate | - | 0.9372 | 93.72% |
| CYP3A4 substrate | - | 0.6975 | 69.75% |
| CYP2C9 substrate | - | 0.5695 | 56.95% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.9513 | 95.13% |
| CYP2C9 inhibition | - | 0.9850 | 98.50% |
| CYP2C19 inhibition | - | 0.9773 | 97.73% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8733 | 87.33% |
| CYP2C8 inhibition | - | 0.6611 | 66.11% |
| CYP inhibitory promiscuity | - | 0.9521 | 95.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6205 | 62.05% |
| Carcinogenicity (trinary) | Non-required | 0.7321 | 73.21% |
| Eye corrosion | - | 0.7331 | 73.31% |
| Eye irritation | + | 0.9748 | 97.48% |
| Skin irritation | - | 0.6276 | 62.76% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8120 | 81.20% |
| Micronuclear | + | 0.5507 | 55.07% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.9475 | 94.75% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7614 | 76.14% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6296 | 62.96% |
| Acute Oral Toxicity (c) | II | 0.8319 | 83.19% |
| Estrogen receptor binding | + | 0.6437 | 64.37% |
| Androgen receptor binding | - | 0.6301 | 63.01% |
| Thyroid receptor binding | - | 0.5878 | 58.78% |
| Glucocorticoid receptor binding | - | 0.6326 | 63.26% |
| Aromatase binding | - | 0.6046 | 60.46% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9439 | 94.39% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | + | 0.9545 | 95.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.89% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.68% | 83.82% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.37% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.79% | 81.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.30% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.54% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.38% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.10% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.65% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.49% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.40% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.80% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.55% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.16% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.72% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.51% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.01% | 91.07% |
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 | 91179277 |
| LOTUS | LTS0259603 |
| wikiData | Q27135373 |