CID 101960856
| Internal ID | 22e10542-2015-4eab-ad65-7e2f1a796d5e |
| Taxonomy | Organoheterocyclic compounds > Oxazinanes > Morpholines |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H78N6O8/c1-3-35-21-15-16-25-43(58-35)32-34-23-24-36-38(44(26-18-20-33(2)57-44)49-42(48-43)51(34)36)40(53)56-31-17-13-11-9-7-5-4-6-8-10-12-14-22-37-39(52)50(30-19-28-46)41(54)45(55,59-37)27-29-47/h15,21,33-38,41,54-55H,3-14,16-20,22-32,46-47H2,1-2H3,(H,48,49)/t33-,34+,35+,36-,37-,38-,41-,43+,44-,45+/m0/s1 |
| InChI Key | YBECXHPUFWSLQT-ITLGMNLASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H78N6O8 |
| Molecular Weight | 831.10 g/mol |
| Exact Mass | 830.58811347 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5954 | 59.54% |
| Caco-2 | - | 0.8506 | 85.06% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5626 | 56.26% |
| OATP2B1 inhibitior | - | 0.7204 | 72.04% |
| OATP1B1 inhibitior | + | 0.8344 | 83.44% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8613 | 86.13% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.8095 | 80.95% |
| CYP3A4 substrate | + | 0.7332 | 73.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8284 | 82.84% |
| CYP3A4 inhibition | - | 0.7582 | 75.82% |
| CYP2C9 inhibition | - | 0.8384 | 83.84% |
| CYP2C19 inhibition | - | 0.8254 | 82.54% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | - | 0.8687 | 86.87% |
| CYP2C8 inhibition | + | 0.7602 | 76.02% |
| CYP inhibitory promiscuity | - | 0.9521 | 95.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5627 | 56.27% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4287 | 42.87% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6335 | 63.35% |
| skin sensitisation | - | 0.8393 | 83.93% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5406 | 54.06% |
| Acute Oral Toxicity (c) | III | 0.5387 | 53.87% |
| Estrogen receptor binding | + | 0.7659 | 76.59% |
| Androgen receptor binding | + | 0.7507 | 75.07% |
| Thyroid receptor binding | + | 0.5392 | 53.92% |
| Glucocorticoid receptor binding | + | 0.6297 | 62.97% |
| Aromatase binding | + | 0.6478 | 64.78% |
| PPAR gamma | + | 0.6842 | 68.42% |
| Honey bee toxicity | - | 0.6983 | 69.83% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6274 | 62.74% |
| Fish aquatic toxicity | + | 0.8514 | 85.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.03% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.19% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 96.71% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.71% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 93.10% | 97.31% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.71% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.33% | 100.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 88.29% | 89.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.46% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.52% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.74% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.22% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.38% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.34% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.53% | 92.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.25% | 98.33% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.22% | 94.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.08% | 94.75% |
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 | 101960856 |
| LOTUS | LTS0002054 |
| wikiData | Q105345788 |