(1R,3'S,4S,6R,7R,11Z)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
| Internal ID | cbe6ccd3-1037-4a0c-9484-8949e7b2c1d4 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1R,3'S,4S,6R,7R,11Z)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(22)25-13-5-7-19-6-4-12(14(13)20)9-24-15(21)17(10,3)23/h4,10-11,13,19,23H,5-9H2,1-3H3/b12-4-/t10-,11+,13-,17-,18+/m1/s1 |
| InChI Key | VBTGMDIGFHDHSF-QYBZBVLWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25NO7 |
| Molecular Weight | 367.40 g/mol |
| Exact Mass | 367.16310214 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.12 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,3'S,4S,6R,7R,11Z)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione](https://plantaedb.com/storage/docs/compounds/2023/11/5f931d60-85eb-11ee-9ad8-33cd89faa9a9.jpg "2D Structure of (1R,3'S,4S,6R,7R,11Z)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9311 | 93.11% |
| Caco-2 | - | 0.5629 | 56.29% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5397 | 53.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6548 | 65.48% |
| BSEP inhibitior | - | 0.7437 | 74.37% |
| P-glycoprotein inhibitior | - | 0.7613 | 76.13% |
| P-glycoprotein substrate | - | 0.6124 | 61.24% |
| CYP3A4 substrate | + | 0.6035 | 60.35% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.7820 | 78.20% |
| CYP2C9 inhibition | - | 0.8551 | 85.51% |
| CYP2C19 inhibition | - | 0.8711 | 87.11% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.7932 | 79.32% |
| CYP2C8 inhibition | - | 0.8442 | 84.42% |
| CYP inhibitory promiscuity | - | 0.9921 | 99.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Danger | 0.6180 | 61.80% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9757 | 97.57% |
| Skin irritation | - | 0.6877 | 68.77% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6127 | 61.27% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.8167 | 81.67% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8339 | 83.39% |
| Acute Oral Toxicity (c) | III | 0.5100 | 51.00% |
| Estrogen receptor binding | + | 0.7464 | 74.64% |
| Androgen receptor binding | + | 0.5714 | 57.14% |
| Thyroid receptor binding | + | 0.5349 | 53.49% |
| Glucocorticoid receptor binding | + | 0.7737 | 77.37% |
| Aromatase binding | + | 0.6527 | 65.27% |
| PPAR gamma | - | 0.5554 | 55.54% |
| Honey bee toxicity | - | 0.8213 | 82.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4170 | 41.70% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.99% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.05% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.64% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.65% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.01% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.48% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.93% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.72% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.87% | 88.56% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.48% | 82.50% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.92% | 80.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.53% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.12% | 89.00% |
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 | 162906709 |
| LOTUS | LTS0047344 |
| wikiData | Q105283480 |