9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane
| Internal ID | e780fbe1-1afb-48b5-84c2-e401a8ec44da |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | 9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2 |
| InChI Key | PQYOPBRFUUEHRC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H50N2O2 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.38722884 g/mol |
| Topological Polar Surface Area (TPSA) | 24.90 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (-)-xestospongin C |
| 88903-69-9 |
| FT-0642104 |
| Q12115279 |
| (1R,4aR,11R,12aS,13S,16aS,23R,24aS-Eicosahydro-5H,17H-1,23:11,13-diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b']dipyridine |
![2D Structure of 9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane](https://plantaedb.com/storage/docs/compounds/2023/11/-xestospongin-c.jpg "2D Structure of 9,30-Dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.5130 | 51.30% |
| Blood Brain Barrier | + | 0.9379 | 93.79% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5367 | 53.67% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9427 | 94.27% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5902 | 59.02% |
| P-glycoprotein inhibitior | - | 0.7583 | 75.83% |
| P-glycoprotein substrate | - | 0.9391 | 93.91% |
| CYP3A4 substrate | - | 0.5739 | 57.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6618 | 66.18% |
| CYP3A4 inhibition | - | 0.9074 | 90.74% |
| CYP2C9 inhibition | - | 0.7951 | 79.51% |
| CYP2C19 inhibition | - | 0.6583 | 65.83% |
| CYP2D6 inhibition | - | 0.9632 | 96.32% |
| CYP1A2 inhibition | - | 0.6706 | 67.06% |
| CYP2C8 inhibition | - | 0.9230 | 92.30% |
| CYP inhibitory promiscuity | - | 0.8068 | 80.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5884 | 58.84% |
| Eye corrosion | - | 0.9254 | 92.54% |
| Eye irritation | + | 0.6053 | 60.53% |
| Skin irritation | - | 0.6206 | 62.06% |
| Skin corrosion | - | 0.7766 | 77.66% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6489 | 64.89% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | - | 0.8803 | 88.03% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5317 | 53.17% |
| Acute Oral Toxicity (c) | III | 0.6503 | 65.03% |
| Estrogen receptor binding | - | 0.6253 | 62.53% |
| Androgen receptor binding | - | 0.6489 | 64.89% |
| Thyroid receptor binding | - | 0.4900 | 49.00% |
| Glucocorticoid receptor binding | - | 0.6352 | 63.52% |
| Aromatase binding | - | 0.5138 | 51.38% |
| PPAR gamma | - | 0.6614 | 66.14% |
| Honey bee toxicity | - | 0.8742 | 87.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.9697 | 96.97% |
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 |
|---|---|---|---|---|
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 92.39% | 99.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.32% | 97.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.35% | 99.18% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.95% | 94.78% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.72% | 98.10% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 89.27% | 92.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.51% | 95.89% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 87.42% | 95.61% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 87.19% | 98.46% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.91% | 93.04% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.84% | 98.99% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.68% | 80.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.50% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.36% | 95.50% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.44% | 95.88% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.34% | 98.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.27% | 95.83% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.11% | 96.11% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.94% | 90.24% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 80.95% | 97.15% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.26% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.11% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5701 |
| LOTUS | LTS0154232 |
| wikiData | Q12115279 |