3,10-Dimethyl-4,12-dioxo-15-oxa-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),5,8,10-pentaene-6-carboxylic acid
| Internal ID | 79ab7e7c-731f-4bcf-8d12-7202c89b2f0a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 3,10-dimethyl-4,12-dioxo-15-oxa-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),5,8,10-pentaene-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12N2O5/c1-7-3-12(20)18-6-23-15-13-9(4-8(7)14(15)18)10(16(21)22)5-11(19)17(13)2/h3-5H,6H2,1-2H3,(H,21,22) |
| InChI Key | XROZLYMBMXXGEF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H12N2O5 |
| Molecular Weight | 312.28 g/mol |
| Exact Mass | 312.07462149 g/mol |
| Topological Polar Surface Area (TPSA) | 87.20 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3,10-Dimethyl-4,12-dioxo-15-oxa-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),5,8,10-pentaene-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dc127940-8090-11ee-ae19-75560c49d200.jpg "2D Structure of 3,10-Dimethyl-4,12-dioxo-15-oxa-3,13-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),5,8,10-pentaene-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8572 | 85.72% |
| Caco-2 | + | 0.6952 | 69.52% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5717 | 57.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9235 | 92.35% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6934 | 69.34% |
| P-glycoprotein inhibitior | - | 0.8572 | 85.72% |
| P-glycoprotein substrate | - | 0.7443 | 74.43% |
| CYP3A4 substrate | - | 0.5782 | 57.82% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.9241 | 92.41% |
| CYP3A4 inhibition | - | 0.6124 | 61.24% |
| CYP2C9 inhibition | - | 0.6318 | 63.18% |
| CYP2C19 inhibition | - | 0.6361 | 63.61% |
| CYP2D6 inhibition | - | 0.8567 | 85.67% |
| CYP1A2 inhibition | - | 0.6140 | 61.40% |
| CYP2C8 inhibition | - | 0.8376 | 83.76% |
| CYP inhibitory promiscuity | - | 0.6436 | 64.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.7335 | 73.35% |
| Skin irritation | - | 0.8288 | 82.88% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.5908 | 59.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7739 | 77.39% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9099 | 90.99% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5531 | 55.31% |
| Acute Oral Toxicity (c) | III | 0.7452 | 74.52% |
| Estrogen receptor binding | + | 0.8291 | 82.91% |
| Androgen receptor binding | + | 0.7108 | 71.08% |
| Thyroid receptor binding | - | 0.7157 | 71.57% |
| Glucocorticoid receptor binding | + | 0.6756 | 67.56% |
| Aromatase binding | + | 0.5818 | 58.18% |
| PPAR gamma | + | 0.5963 | 59.63% |
| Honey bee toxicity | - | 0.9103 | 91.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.6794 | 67.94% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.96% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.86% | 93.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.73% | 94.42% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.72% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.66% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.17% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.94% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.82% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.74% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.38% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.35% | 90.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.94% | 81.11% |
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 | 155551822 |
| LOTUS | LTS0033870 |
| wikiData | Q105340640 |