Blennione
| Internal ID | 3f6a57d5-f8f0-4217-b1d4-9964768fcb3d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | 2-amino-5-(5-carboxy-6-hydroxy-4-imino-3-oxocyclohexa-1,5-dien-1-yl)-6-hydroxy-3-methoxybenzoic acid |
| SMILES (Canonical) | COC1=C(C(=C(C(=C1)C2=CC(=O)C(=N)C(=C2O)C(=O)O)O)C(=O)O)N |
| SMILES (Isomeric) | COC1=C(C(=C(C(=C1)C2=CC(=O)C(=N)C(=C2O)C(=O)O)O)C(=O)O)N |
| InChI | InChI=1S/C15H12N2O8/c1-25-7-3-5(13(20)9(11(7)17)15(23)24)4-2-6(18)10(16)8(12(4)19)14(21)22/h2-3,16,19-20H,17H2,1H3,(H,21,22)(H,23,24) |
| InChI Key | RODAAKSNFWZQQX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H12N2O8 |
| Molecular Weight | 348.26 g/mol |
| Exact Mass | 348.05936535 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| 2-amino-5-(5-carboxy-6-hydroxy-4-imino-3-oxocyclohexa-1,5-dien-1-yl)-6-hydroxy-3-methoxybenzoic acid |
| RefChem:120626 |
| 433730-71-3 |
| 2-amino-5-(4-amino-5-carboxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-hydroxy-3-methoxybenzoic acid |
| CHEBI:227505 |
| 2-Amino-5-(4-amino-5-carboxy-3,6-dioxo-cyclohexa-1,4-dienyl)-6-hydroxy-3-methoxy-benzoic acid |
| benzoic acid, 2-amino-5-(4-amino-5-carboxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-6-hydroxy-3-methoxy- |
| InChI=1/C15H12N2O8/c1-25-7-3-5(13(20)9(11(7)17)15(23)24)4-2-6(18)10(16)8(12(4)19)14(21)22/h2-3,20H,16-17H2,1H3,(H,21,22)(H,23,24 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9343 | 93.43% |
| Caco-2 | - | 0.8634 | 86.34% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7071 | 70.71% |
| OATP2B1 inhibitior | - | 0.5613 | 56.13% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.7325 | 73.25% |
| P-glycoprotein inhibitior | - | 0.8285 | 82.85% |
| P-glycoprotein substrate | - | 0.5774 | 57.74% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6038 | 60.38% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.8019 | 80.19% |
| CYP2C9 inhibition | - | 0.7172 | 71.72% |
| CYP2C19 inhibition | - | 0.6468 | 64.68% |
| CYP2D6 inhibition | - | 0.8784 | 87.84% |
| CYP1A2 inhibition | - | 0.5300 | 53.00% |
| CYP2C8 inhibition | - | 0.5602 | 56.02% |
| CYP inhibitory promiscuity | + | 0.5742 | 57.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6543 | 65.43% |
| Carcinogenicity (trinary) | Non-required | 0.5423 | 54.23% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.5077 | 50.77% |
| Skin irritation | - | 0.8545 | 85.45% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8671 | 86.71% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5924 | 59.24% |
| Acute Oral Toxicity (c) | III | 0.5452 | 54.52% |
| Estrogen receptor binding | + | 0.8380 | 83.80% |
| Androgen receptor binding | + | 0.6690 | 66.90% |
| Thyroid receptor binding | - | 0.5345 | 53.45% |
| Glucocorticoid receptor binding | + | 0.7543 | 75.43% |
| Aromatase binding | - | 0.6331 | 63.31% |
| PPAR gamma | + | 0.7360 | 73.60% |
| Honey bee toxicity | - | 0.9055 | 90.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9687 | 96.87% |
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 | 97.25% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 93.65% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.07% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.24% | 90.20% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.61% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.52% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.61% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.49% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.15% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.11% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.37% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.12% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.18% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.92% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.09% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135440072 |
| LOTUS | LTS0163059 |
| wikiData | Q104196796 |