[(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate
| Internal ID | 9bb294d7-67e4-4af6-9230-95ca40e6357a |
| Taxonomy | Organoheterocyclic compounds > Epoxides > Enol ester epoxides |
| IUPAC Name | [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=CC=CC2(C1CC3(C2)C(=O)OC4C3(O4)C)C |
| SMILES (Isomeric) | CC(=O)OCC1=CC=C[C@@]2([C@H]1C[C@@]3(C2)C(=O)O[C@@H]4[C@]3(O4)C)C |
| InChI | InChI=1S/C17H20O5/c1-10(18)20-8-11-5-4-6-15(2)9-17(7-12(11)15)13(19)21-14-16(17,3)22-14/h4-6,12,14H,7-9H2,1-3H3/t12-,14-,15-,16+,17+/m0/s1 |
| InChI Key | BDSXZZAVGRHBQR-ZZTPXLKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O5 |
| Molecular Weight | 304.34 g/mol |
| Exact Mass | 304.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fbe7fb30-816e-11ee-8da0-51aad8829fdd.jpg "2D Structure of [(1R,3'aR,4S,5S,7'aR)-5,7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | + | 0.5778 | 57.78% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7445 | 74.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6141 | 61.41% |
| P-glycoprotein inhibitior | - | 0.8083 | 80.83% |
| P-glycoprotein substrate | - | 0.7632 | 76.32% |
| CYP3A4 substrate | + | 0.6210 | 62.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.7470 | 74.70% |
| CYP2C9 inhibition | - | 0.7669 | 76.69% |
| CYP2C19 inhibition | - | 0.7740 | 77.40% |
| CYP2D6 inhibition | - | 0.8900 | 89.00% |
| CYP1A2 inhibition | - | 0.7327 | 73.27% |
| CYP2C8 inhibition | - | 0.6946 | 69.46% |
| CYP inhibitory promiscuity | - | 0.5906 | 59.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9549 | 95.49% |
| Skin irritation | - | 0.6448 | 64.48% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7164 | 71.64% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6533 | 65.33% |
| skin sensitisation | - | 0.7344 | 73.44% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6669 | 66.69% |
| Acute Oral Toxicity (c) | I | 0.4429 | 44.29% |
| Estrogen receptor binding | + | 0.7007 | 70.07% |
| Androgen receptor binding | + | 0.7159 | 71.59% |
| Thyroid receptor binding | + | 0.6052 | 60.52% |
| Glucocorticoid receptor binding | + | 0.6140 | 61.40% |
| Aromatase binding | + | 0.5444 | 54.44% |
| PPAR gamma | + | 0.5820 | 58.20% |
| Honey bee toxicity | - | 0.8166 | 81.66% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 98.25% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.78% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.19% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.05% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.19% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.83% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.68% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.41% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.29% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.07% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.38% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23426587 |
| LOTUS | LTS0167625 |
| wikiData | Q104924683 |