CID 23305248
| Internal ID | 4cf70f68-9c65-462f-8977-0ef1b881eaf6 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | (4R,7R,8R,9Z,14E,16E,18S,20R)-18,20-dihydroxy-4,8,16-trimethyl-7-propan-2-yl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H37N3O7/c1-15(2)24-17(4)8-9-22(32)27-10-6-7-16(3)11-19(30)12-20(31)13-23-29-21(14-35-23)25(33)28-18(5)26(34)36-24/h6-9,11,14-15,17-20,24,30-31H,10,12-13H2,1-5H3,(H,27,32)(H,28,33)/b7-6+,9-8-,16-11+/t17-,18-,19-,20-,24-/m1/s1 |
| InChI Key | SAQNYTQFLPVTNJ-VNSKHBERSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H37N3O7 |
| Molecular Weight | 503.60 g/mol |
| Exact Mass | 503.26315053 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 58717-24-1 |
| (4R,7R,8R,9E,14E,16E,18S,20R)-18,20-dihydroxy-4,8,16-trimethyl-7-propan-2-yl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11-trione |
| (4R,7R,8R,9Z,14E,16E,18S,20R)-18,20-dihydroxy-4,8,16-trimethyl-7-propan-2-yl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8798 | 87.98% |
| Caco-2 | - | 0.8085 | 80.85% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5241 | 52.41% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8435 | 84.35% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9551 | 95.51% |
| P-glycoprotein inhibitior | + | 0.6966 | 69.66% |
| P-glycoprotein substrate | + | 0.7562 | 75.62% |
| CYP3A4 substrate | + | 0.6393 | 63.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.9851 | 98.51% |
| CYP2C9 inhibition | - | 0.8599 | 85.99% |
| CYP2C19 inhibition | - | 0.8675 | 86.75% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.8483 | 84.83% |
| CYP2C8 inhibition | + | 0.5680 | 56.80% |
| CYP inhibitory promiscuity | - | 0.9361 | 93.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5069 | 50.69% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9642 | 96.42% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3711 | 37.11% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7223 | 72.23% |
| Acute Oral Toxicity (c) | III | 0.5435 | 54.35% |
| Estrogen receptor binding | + | 0.6445 | 64.45% |
| Androgen receptor binding | + | 0.5783 | 57.83% |
| Thyroid receptor binding | + | 0.5963 | 59.63% |
| Glucocorticoid receptor binding | + | 0.7088 | 70.88% |
| Aromatase binding | + | 0.5440 | 54.40% |
| PPAR gamma | + | 0.5981 | 59.81% |
| Honey bee toxicity | - | 0.7251 | 72.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.7365 | 73.65% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.66% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.47% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.28% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.24% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.64% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.61% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.18% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.94% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.97% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.90% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.36% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.57% | 93.03% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.17% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.91% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.63% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.19% | 93.65% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.09% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23305248 |
| LOTUS | LTS0150282 |
| wikiData | Q105249047 |