5-chloro-2-(4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl)-N-(6-(3-methoxybenzamido)pyridin-3-yl)isonicotinamide
| Internal ID | d5e18777-59ca-490e-811b-d12f174a27d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | methyl 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| SMILES (Canonical) | CC1(CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | CC1(CCC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O |
| InChI | InChI=1S/C17H26O10/c1-17(23)4-3-7-8(14(22)24-2)6-25-15(10(7)17)27-16-13(21)12(20)11(19)9(5-18)26-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3 |
| InChI Key | XBGJTRDIWPEIMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O10 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -2.01 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| 5-chloro-2-(4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl)-N-(6-(3-methoxybenzamido)pyridin-3-yl)isonicotinamide |
| CHEBI:181223 |
| AKOS032948708 |
| B0005-146501 |
| methyl 7-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7512 | 75.12% |
| Caco-2 | - | 0.8117 | 81.17% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6940 | 69.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7370 | 73.70% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8603 | 86.03% |
| BSEP inhibitior | - | 0.9296 | 92.96% |
| P-glycoprotein inhibitior | - | 0.8602 | 86.02% |
| P-glycoprotein substrate | - | 0.8208 | 82.08% |
| CYP3A4 substrate | + | 0.6656 | 66.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.9233 | 92.33% |
| CYP2C9 inhibition | - | 0.8927 | 89.27% |
| CYP2C19 inhibition | - | 0.9194 | 91.94% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | - | 0.8804 | 88.04% |
| CYP2C8 inhibition | + | 0.4654 | 46.54% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6644 | 66.44% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9764 | 97.64% |
| Skin irritation | - | 0.5856 | 58.56% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4857 | 48.57% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.8074 | 80.74% |
| skin sensitisation | - | 0.8912 | 89.12% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6520 | 65.20% |
| Acute Oral Toxicity (c) | I | 0.4145 | 41.45% |
| Estrogen receptor binding | + | 0.5578 | 55.78% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5510 | 55.10% |
| Glucocorticoid receptor binding | - | 0.5623 | 56.23% |
| Aromatase binding | - | 0.5501 | 55.01% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8595 | 85.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.3687 | 36.87% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.49% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.69% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.32% | 92.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.59% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.43% | 95.83% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.07% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.73% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.64% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.09% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.42% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.39% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.23% | 91.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.03% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.85% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.47% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.17% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13848072 |
| LOTUS | LTS0201274 |
| wikiData | Q105324418 |