Distomadine A
| Internal ID | 2aacb337-6a2a-4ef2-ae3d-a383f44581b6 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroxyquinolines |
| IUPAC Name | 2-[2-(8-hydroxy-13-oxo-12,15-dioxa-4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,4,6,8,10(14)-hexaen-11-yl)ethyl]guanidine |
| SMILES (Canonical) | C1=CC2=NC=CC3=C2C(=C1O)C4=C(O3)C(=O)OC4CCN=C(N)N |
| SMILES (Isomeric) | C1=CC2=NC=CC3=C2C(=C1O)C4=C(O3)C(=O)OC4CCN=C(N)N |
| InChI | InChI=1S/C16H14N4O4/c17-16(18)20-6-4-10-13-12-8(21)2-1-7-11(12)9(3-5-19-7)23-14(13)15(22)24-10/h1-3,5,10,21H,4,6H2,(H4,17,18,20) |
| InChI Key | YTJQNXMCZWEMBC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H14N4O4 |
| Molecular Weight | 326.31 g/mol |
| Exact Mass | 326.10150494 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 2-(2-(8-hydroxy-13-oxo-12,15-dioxa-4-azatetracyclo(7.6.1.05,16.010,14)hexadeca-1(16),2,4,6,8,10(14)-hexaen-11-yl)ethyl)guanidine |
| 2-[2-(8-Hydroxy-13-oxo-12,15-dioxa-4-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),2,4,6,8,10(14)-hexaen-11-yl)ethyl]guanidine |
| RefChem:135139 |
| NSC721294 |
| NSC-721294 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9283 | 92.83% |
| Caco-2 | - | 0.5997 | 59.97% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7451 | 74.51% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7962 | 79.62% |
| P-glycoprotein inhibitior | - | 0.6787 | 67.87% |
| P-glycoprotein substrate | - | 0.6625 | 66.25% |
| CYP3A4 substrate | + | 0.5413 | 54.13% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8533 | 85.33% |
| CYP3A4 inhibition | - | 0.8179 | 81.79% |
| CYP2C9 inhibition | - | 0.6759 | 67.59% |
| CYP2C19 inhibition | - | 0.7484 | 74.84% |
| CYP2D6 inhibition | - | 0.7938 | 79.38% |
| CYP1A2 inhibition | - | 0.5615 | 56.15% |
| CYP2C8 inhibition | + | 0.6073 | 60.73% |
| CYP inhibitory promiscuity | - | 0.8392 | 83.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5225 | 52.25% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9102 | 91.02% |
| Skin irritation | - | 0.7977 | 79.77% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5878 | 58.78% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6545 | 65.45% |
| skin sensitisation | - | 0.8096 | 80.96% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7610 | 76.10% |
| Acute Oral Toxicity (c) | III | 0.5465 | 54.65% |
| Estrogen receptor binding | + | 0.7538 | 75.38% |
| Androgen receptor binding | + | 0.7939 | 79.39% |
| Thyroid receptor binding | + | 0.6564 | 65.64% |
| Glucocorticoid receptor binding | + | 0.8144 | 81.44% |
| Aromatase binding | + | 0.6095 | 60.95% |
| PPAR gamma | + | 0.8528 | 85.28% |
| Honey bee toxicity | - | 0.8725 | 87.25% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.8039 | 80.39% |
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 | 99.01% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.59% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.98% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.97% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.29% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.64% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.00% | 85.14% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 85.25% | 88.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.85% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.40% | 91.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.71% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.41% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.15% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10087738 |
| LOTUS | LTS0116290 |
| wikiData | Q105361583 |