1,4'-Dimethylspiro[6-oxabicyclo[3.1.0]hexane-4,5'-furan]-2'-one
| Internal ID | c0358211-9f6f-484f-9ff3-c6d779852137 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 1,4'-dimethylspiro[6-oxabicyclo[3.1.0]hexane-4,5'-furan]-2'-one |
| SMILES (Canonical) | CC1=CC(=O)OC12CCC3(C2O3)C |
| SMILES (Isomeric) | CC1=CC(=O)OC12CCC3(C2O3)C |
| InChI | InChI=1S/C10H12O3/c1-6-5-7(11)12-10(6)4-3-9(2)8(10)13-9/h5,8H,3-4H2,1-2H3 |
| InChI Key | DNRLWLBGSCPICC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O3 |
| Molecular Weight | 180.20 g/mol |
| Exact Mass | 180.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,4'-Dimethylspiro[6-oxabicyclo[3.1.0]hexane-4,5'-furan]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/14-dimethylspiro6-oxabicyclo310hexane-45-furan-2-one.jpg "2D Structure of 1,4'-Dimethylspiro[6-oxabicyclo[3.1.0]hexane-4,5'-furan]-2'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.8228 | 82.28% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6526 | 65.26% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9480 | 94.80% |
| P-glycoprotein inhibitior | - | 0.9640 | 96.40% |
| P-glycoprotein substrate | - | 0.9331 | 93.31% |
| CYP3A4 substrate | + | 0.5348 | 53.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.8491 | 84.91% |
| CYP2C9 inhibition | - | 0.9139 | 91.39% |
| CYP2C19 inhibition | - | 0.8692 | 86.92% |
| CYP2D6 inhibition | - | 0.8974 | 89.74% |
| CYP1A2 inhibition | + | 0.5628 | 56.28% |
| CYP2C8 inhibition | - | 0.9143 | 91.43% |
| CYP inhibitory promiscuity | - | 0.9074 | 90.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5182 | 51.82% |
| Eye corrosion | - | 0.9605 | 96.05% |
| Eye irritation | - | 0.6369 | 63.69% |
| Skin irritation | + | 0.5051 | 50.51% |
| Skin corrosion | - | 0.7741 | 77.41% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6695 | 66.95% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5960 | 59.60% |
| skin sensitisation | - | 0.5929 | 59.29% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4868 | 48.68% |
| Acute Oral Toxicity (c) | III | 0.5115 | 51.15% |
| Estrogen receptor binding | - | 0.6144 | 61.44% |
| Androgen receptor binding | + | 0.6270 | 62.70% |
| Thyroid receptor binding | - | 0.7842 | 78.42% |
| Glucocorticoid receptor binding | - | 0.8354 | 83.54% |
| Aromatase binding | - | 0.9080 | 90.80% |
| PPAR gamma | - | 0.7102 | 71.02% |
| Honey bee toxicity | - | 0.8830 | 88.30% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.6904 | 69.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.48% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.86% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.60% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.42% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.46% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.03% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13944029 |
| LOTUS | LTS0053611 |
| wikiData | Q104985708 |