Cinnabarinic Acid
| Internal ID | 4bc7c1e4-7034-4b11-9fd9-64019fd29140 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 2-amino-3-oxophenoxazine-1,9-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21) |
| InChI Key | FSBKJYLVDRVPTK-UHFFFAOYSA-N |
| Popularity | 45 references in papers |
| Molecular Formula | C14H8N2O6 |
| Molecular Weight | 300.22 g/mol |
| Exact Mass | 300.03823598 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 606-59-7 |
| Cinnavalininate |
| 2-amino-3-oxo-3h-phenoxazine-1,9-dicarboxylic acid |
| 2-amino-3-oxophenoxazine-1,9-dicarboxylic acid |
| 2XYB6EX2PG |
| 2-Amino-3H-phenoxazin-one-1,9-dicarboxylic acid |
| 2-Amino-3-oxo-3H-phenoxazin-1,9-dicarboxylic acid |
| CHEBI:3715 |
| CHEMBL2322655 |
| 3H-Phenoxazin-1,9-dicarboxylic acid, 2-amino-3-oxo- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8134 | 81.34% |
| Caco-2 | - | 0.9320 | 93.20% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.3948 | 39.48% |
| OATP2B1 inhibitior | - | 0.6938 | 69.38% |
| OATP1B1 inhibitior | + | 0.9430 | 94.30% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7926 | 79.26% |
| P-glycoprotein inhibitior | - | 0.8824 | 88.24% |
| P-glycoprotein substrate | - | 0.8148 | 81.48% |
| CYP3A4 substrate | - | 0.6318 | 63.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8880 | 88.80% |
| CYP3A4 inhibition | - | 0.8818 | 88.18% |
| CYP2C9 inhibition | - | 0.7023 | 70.23% |
| CYP2C19 inhibition | - | 0.5495 | 54.95% |
| CYP2D6 inhibition | - | 0.8892 | 88.92% |
| CYP1A2 inhibition | + | 0.8063 | 80.63% |
| CYP2C8 inhibition | - | 0.6144 | 61.44% |
| CYP inhibitory promiscuity | - | 0.8381 | 83.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6632 | 66.32% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.6001 | 60.01% |
| Skin irritation | - | 0.8217 | 82.17% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8562 | 85.62% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6348 | 63.48% |
| Acute Oral Toxicity (c) | III | 0.5139 | 51.39% |
| Estrogen receptor binding | + | 0.5693 | 56.93% |
| Androgen receptor binding | + | 0.8165 | 81.65% |
| Thyroid receptor binding | - | 0.6987 | 69.87% |
| Glucocorticoid receptor binding | + | 0.7442 | 74.42% |
| Aromatase binding | + | 0.6149 | 61.49% |
| PPAR gamma | + | 0.7675 | 76.75% |
| Honey bee toxicity | - | 0.9489 | 94.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.5674 | 56.74% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase |
326 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.49% | 83.82% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.56% | 81.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.35% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.86% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.53% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.01% | 86.33% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 91.06% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.69% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.29% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.84% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.27% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.09% | 98.95% |
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 | 114918 |
| LOTUS | LTS0031915 |
| wikiData | Q27106176 |