(11R)-11-[2-(diaminomethylideneamino)ethyl]-8-hydroxy-13-oxo-12,15-dioxa-4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10(14)-hexaene-3-carboxylic acid
| Internal ID | 819960d7-9b1f-4fd3-bbf1-cee03d4603b4 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | (11R)-11-[2-(diaminomethylideneamino)ethyl]-8-hydroxy-13-oxo-12,15-dioxa-4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10(14)-hexaene-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14N4O6/c18-17(19)20-4-3-9-13-12-8(22)2-1-6-11(12)10(5-7(21-6)15(23)24)26-14(13)16(25)27-9/h1-2,5,9,22H,3-4H2,(H,23,24)(H4,18,19,20)/t9-/m1/s1 |
| InChI Key | KPSXNCWDIVGTAY-SECBINFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14N4O6 |
| Molecular Weight | 370.30 g/mol |
| Exact Mass | 370.09133418 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (11R)-11-[2-(diaminomethylideneamino)ethyl]-8-hydroxy-13-oxo-12,15-dioxa-4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10(14)-hexaene-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/84c7bef0-873d-11ee-9af4-a16f9b803cb5.jpg "2D Structure of (11R)-11-[2-(diaminomethylideneamino)ethyl]-8-hydroxy-13-oxo-12,15-dioxa-4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),6,8,10(14)-hexaene-3-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8495 | 84.95% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7307 | 73.07% |
| OATP2B1 inhibitior | - | 0.7110 | 71.10% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8067 | 80.67% |
| BSEP inhibitior | - | 0.6422 | 64.22% |
| P-glycoprotein inhibitior | - | 0.7231 | 72.31% |
| P-glycoprotein substrate | - | 0.6427 | 64.27% |
| CYP3A4 substrate | + | 0.5443 | 54.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.8026 | 80.26% |
| CYP2C9 inhibition | - | 0.6609 | 66.09% |
| CYP2C19 inhibition | - | 0.7377 | 73.77% |
| CYP2D6 inhibition | - | 0.8403 | 84.03% |
| CYP1A2 inhibition | - | 0.5953 | 59.53% |
| CYP2C8 inhibition | + | 0.6441 | 64.41% |
| CYP inhibitory promiscuity | - | 0.9026 | 90.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5278 | 52.78% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.8001 | 80.01% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7328 | 73.28% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5670 | 56.70% |
| skin sensitisation | - | 0.8214 | 82.14% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7391 | 73.91% |
| Acute Oral Toxicity (c) | III | 0.5496 | 54.96% |
| Estrogen receptor binding | + | 0.7260 | 72.60% |
| Androgen receptor binding | + | 0.8584 | 85.84% |
| Thyroid receptor binding | + | 0.6066 | 60.66% |
| Glucocorticoid receptor binding | + | 0.8360 | 83.60% |
| Aromatase binding | + | 0.5318 | 53.18% |
| PPAR gamma | + | 0.8250 | 82.50% |
| Honey bee toxicity | - | 0.9019 | 90.19% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.7887 | 78.87% |
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 | 98.97% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.90% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.60% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.52% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.41% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.01% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.63% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.41% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.46% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.84% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.76% | 94.73% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.66% | 96.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.57% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.37% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.14% | 90.71% |
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 | 102222291 |
| LOTUS | LTS0019655 |
| wikiData | Q105144365 |