(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one
| Internal ID | 23e428c1-46c4-42d7-9e58-fdf0a3808c2a |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O5/c1-2(8)7(11)5(10)3(9)4-6(7)12-4/h2,4-6,8,10-11H,1H3/t2-,4+,5+,6+,7+/m0/s1 |
| InChI Key | YKKGNOGHAJQEDF-GWWFNUOLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H10O5 |
| Molecular Weight | 174.15 g/mol |
| Exact Mass | 174.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 90.30 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -2.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s3s4r5r-34-dihydroxy-4-1s-1-hydroxyethyl-6-oxabicyclo310hexan-2-one.jpg "2D Structure of (1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6880 | 68.80% |
| Caco-2 | - | 0.8814 | 88.14% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5673 | 56.73% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9442 | 94.42% |
| OATP1B3 inhibitior | + | 0.9810 | 98.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9472 | 94.72% |
| P-glycoprotein inhibitior | - | 0.9615 | 96.15% |
| P-glycoprotein substrate | - | 0.9565 | 95.65% |
| CYP3A4 substrate | - | 0.5902 | 59.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8067 | 80.67% |
| CYP3A4 inhibition | - | 0.7384 | 73.84% |
| CYP2C9 inhibition | - | 0.9438 | 94.38% |
| CYP2C19 inhibition | - | 0.8805 | 88.05% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.7764 | 77.64% |
| CYP2C8 inhibition | - | 0.9932 | 99.32% |
| CYP inhibitory promiscuity | - | 0.9459 | 94.59% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6323 | 63.23% |
| Eye corrosion | - | 0.9593 | 95.93% |
| Eye irritation | - | 0.8356 | 83.56% |
| Skin irritation | - | 0.5111 | 51.11% |
| Skin corrosion | - | 0.8255 | 82.55% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8373 | 83.73% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7470 | 74.70% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7120 | 71.20% |
| Acute Oral Toxicity (c) | III | 0.5529 | 55.29% |
| Estrogen receptor binding | - | 0.7168 | 71.68% |
| Androgen receptor binding | - | 0.6659 | 66.59% |
| Thyroid receptor binding | - | 0.5945 | 59.45% |
| Glucocorticoid receptor binding | - | 0.8529 | 85.29% |
| Aromatase binding | - | 0.7852 | 78.52% |
| PPAR gamma | - | 0.5305 | 53.05% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.7839 | 78.39% |
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 | 93.24% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.68% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.54% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.84% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.35% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.84% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.17% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.55% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.43% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.09% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163043139 |
| LOTUS | LTS0099039 |
| wikiData | Q105349736 |