4',5'-Dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde
| Internal ID | 2ae73dad-1289-4218-98da-487e304fb51a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 4',5'-dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15NO5/c14-4-8-1-2-9-5-17-12(7-13(8)9)3-10(15)11(16)6-18-12/h1-2,4,10-11,15-16H,3,5-7H2 |
| InChI Key | LBDLCFRRMWTKQR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H15NO5 |
| Molecular Weight | 253.25 g/mol |
| Exact Mass | 253.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4',5'-Dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/45-dihydroxyspiro14-dihydropyrrolo21-c14oxazine-32-oxane-6-carbaldehyde.jpg "2D Structure of 4',5'-Dihydroxyspiro[1,4-dihydropyrrolo[2,1-c][1,4]oxazine-3,2'-oxane]-6-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8237 | 82.37% |
| Caco-2 | - | 0.6623 | 66.23% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4375 | 43.75% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8959 | 89.59% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6887 | 68.87% |
| P-glycoprotein inhibitior | - | 0.9436 | 94.36% |
| P-glycoprotein substrate | - | 0.7518 | 75.18% |
| CYP3A4 substrate | + | 0.5339 | 53.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8182 | 81.82% |
| CYP3A4 inhibition | - | 0.9675 | 96.75% |
| CYP2C9 inhibition | - | 0.9392 | 93.92% |
| CYP2C19 inhibition | - | 0.9120 | 91.20% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | - | 0.6371 | 63.71% |
| CYP2C8 inhibition | - | 0.8657 | 86.57% |
| CYP inhibitory promiscuity | - | 0.9470 | 94.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5754 | 57.54% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.6277 | 62.77% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4473 | 44.73% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5319 | 53.19% |
| skin sensitisation | - | 0.8270 | 82.70% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5198 | 51.98% |
| Acute Oral Toxicity (c) | III | 0.5092 | 50.92% |
| Estrogen receptor binding | + | 0.7644 | 76.44% |
| Androgen receptor binding | - | 0.5982 | 59.82% |
| Thyroid receptor binding | - | 0.5859 | 58.59% |
| Glucocorticoid receptor binding | + | 0.6645 | 66.45% |
| Aromatase binding | + | 0.5344 | 53.44% |
| PPAR gamma | + | 0.6459 | 64.59% |
| Honey bee toxicity | - | 0.7854 | 78.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.5352 | 53.52% |
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 | 93.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.73% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.47% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.00% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.52% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.31% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 42614011 |
| LOTUS | LTS0020946 |
| wikiData | Q105149201 |