(1aS,2R,3R,5S,7aS)-2,3-dihydroxy-5-propyl-1a,2,3,5,6,7a-hexahydrooxireno[2,3-g]isochromen-7-one
| Internal ID | 10072ce7-ceea-44ef-9ee0-b03aafa0fe40 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1aS,2R,3R,5S,7aS)-2,3-dihydroxy-5-propyl-1a,2,3,5,6,7a-hexahydrooxireno[2,3-g]isochromen-7-one |
| SMILES (Canonical) | CCCC1CC2=C(C(C3C(C2=O)O3)O)C(O1)O |
| SMILES (Isomeric) | CCC[C@H]1CC2=C([C@H]([C@H]3[C@@H](C2=O)O3)O)[C@@H](O1)O |
| InChI | InChI=1S/C12H16O5/c1-2-3-5-4-6-7(12(15)16-5)9(14)11-10(17-11)8(6)13/h5,9-12,14-15H,2-4H2,1H3/t5-,9+,10+,11-,12+/m0/s1 |
| InChI Key | DJMYUSHSKVTQAD-BSOOIWJMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O5 |
| Molecular Weight | 240.25 g/mol |
| Exact Mass | 240.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1aS,2R,3R,5S,7aS)-2,3-dihydroxy-5-propyl-1a,2,3,5,6,7a-hexahydrooxireno[2,3-g]isochromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/1as2r3r5s7as-23-dihydroxy-5-propyl-1a23567a-hexahydrooxireno23-gisochromen-7-one.jpg "2D Structure of (1aS,2R,3R,5S,7aS)-2,3-dihydroxy-5-propyl-1a,2,3,5,6,7a-hexahydrooxireno[2,3-g]isochromen-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8805 | 88.05% |
| Caco-2 | - | 0.7438 | 74.38% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5803 | 58.03% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9477 | 94.77% |
| P-glycoprotein inhibitior | - | 0.9225 | 92.25% |
| P-glycoprotein substrate | - | 0.8533 | 85.33% |
| CYP3A4 substrate | - | 0.5249 | 52.49% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.7578 | 75.78% |
| CYP2C9 inhibition | - | 0.8412 | 84.12% |
| CYP2C19 inhibition | - | 0.7961 | 79.61% |
| CYP2D6 inhibition | - | 0.8743 | 87.43% |
| CYP1A2 inhibition | - | 0.7410 | 74.10% |
| CYP2C8 inhibition | - | 0.9178 | 91.78% |
| CYP inhibitory promiscuity | - | 0.7003 | 70.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4603 | 46.03% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.8874 | 88.74% |
| Skin irritation | - | 0.6384 | 63.84% |
| Skin corrosion | - | 0.9131 | 91.31% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8371 | 83.71% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.7569 | 75.69% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7303 | 73.03% |
| Acute Oral Toxicity (c) | III | 0.5240 | 52.40% |
| Estrogen receptor binding | - | 0.6142 | 61.42% |
| Androgen receptor binding | - | 0.6655 | 66.55% |
| Thyroid receptor binding | + | 0.5440 | 54.40% |
| Glucocorticoid receptor binding | - | 0.5557 | 55.57% |
| Aromatase binding | - | 0.7945 | 79.45% |
| PPAR gamma | - | 0.5941 | 59.41% |
| Honey bee toxicity | - | 0.9490 | 94.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8722 | 87.22% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.56% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.07% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.23% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.65% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.39% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.98% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.34% | 90.17% |
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 | 162844628 |
| LOTUS | LTS0158883 |
| wikiData | Q104982445 |