4,4,5',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione
| Internal ID | eb4ddad8-ad8b-42cc-9c8d-8544b75ca641 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | 4,4,5',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H35N3O4/c1-16-11-26-12-19-25(4,5)28(14-27(19,15-31(26)13-16)30(6)23(26)33)17-7-8-18-21(20(17)29-22(28)32)34-10-9-24(2,3)35-18/h7-10,16,19H,11-15H2,1-6H3,(H,29,32) |
| InChI Key | UCHMXMCBFDOYNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35N3O4 |
| Molecular Weight | 477.60 g/mol |
| Exact Mass | 477.26275661 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,4,5',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/117cefe0-85a7-11ee-8b2d-95557077a7a3.jpg "2D Structure of 4,4,5',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9585 | 95.85% |
| Caco-2 | - | 0.6106 | 61.06% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5172 | 51.72% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8625 | 86.25% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9699 | 96.99% |
| P-glycoprotein inhibitior | + | 0.7464 | 74.64% |
| P-glycoprotein substrate | + | 0.6872 | 68.72% |
| CYP3A4 substrate | + | 0.6968 | 69.68% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | + | 0.3621 | 36.21% |
| CYP3A4 inhibition | - | 0.8685 | 86.85% |
| CYP2C9 inhibition | - | 0.7107 | 71.07% |
| CYP2C19 inhibition | - | 0.7089 | 70.89% |
| CYP2D6 inhibition | - | 0.8256 | 82.56% |
| CYP1A2 inhibition | - | 0.8304 | 83.04% |
| CYP2C8 inhibition | + | 0.4468 | 44.68% |
| CYP inhibitory promiscuity | - | 0.8524 | 85.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6039 | 60.39% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9617 | 96.17% |
| Skin irritation | - | 0.7779 | 77.79% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8946 | 89.46% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5541 | 55.41% |
| skin sensitisation | - | 0.8668 | 86.68% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5076 | 50.76% |
| Acute Oral Toxicity (c) | III | 0.6665 | 66.65% |
| Estrogen receptor binding | + | 0.7509 | 75.09% |
| Androgen receptor binding | + | 0.7544 | 75.44% |
| Thyroid receptor binding | + | 0.7155 | 71.55% |
| Glucocorticoid receptor binding | + | 0.7419 | 74.19% |
| Aromatase binding | + | 0.7884 | 78.84% |
| PPAR gamma | + | 0.6109 | 61.09% |
| Honey bee toxicity | - | 0.7659 | 76.59% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.37% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.44% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.13% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.91% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.33% | 96.77% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.74% | 94.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.59% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.03% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.70% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.37% | 94.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.94% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.44% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.95% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.69% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.23% | 85.11% |
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 | 163063857 |
| LOTUS | LTS0092664 |
| wikiData | Q104198049 |