(1S,2S,5S,6R)-1-[(3R)-3,4-dihydroxybut-1-ynyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
| Internal ID | cc625eb9-0b1e-4335-919b-06122b51e8ae |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Ynones |
| IUPAC Name | (1S,2S,5S,6R)-1-[(3R)-3,4-dihydroxybut-1-ynyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O5/c11-5-6(12)3-4-10-8(14)2-1-7(13)9(10)15-10/h1-2,6-9,11-14H,5H2/t6-,7+,8+,9-,10+/m1/s1 |
| InChI Key | JWTSHQHIVXHRCI-KBDSZGMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O5 |
| Molecular Weight | 212.20 g/mol |
| Exact Mass | 212.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 93.50 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -2.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,6R)-1-[(3R)-3,4-dihydroxybut-1-ynyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s5s6r-1-3r-34-dihydroxybut-1-ynyl-7-oxabicyclo410hept-3-ene-25-diol.jpg "2D Structure of (1S,2S,5S,6R)-1-[(3R)-3,4-dihydroxybut-1-ynyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8480 | 84.80% |
| Caco-2 | - | 0.8048 | 80.48% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4652 | 46.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9219 | 92.19% |
| OATP1B3 inhibitior | + | 0.9616 | 96.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9399 | 93.99% |
| P-glycoprotein inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein substrate | - | 0.8694 | 86.94% |
| CYP3A4 substrate | - | 0.5180 | 51.80% |
| CYP2C9 substrate | - | 0.6035 | 60.35% |
| CYP2D6 substrate | - | 0.7741 | 77.41% |
| CYP3A4 inhibition | - | 0.8641 | 86.41% |
| CYP2C9 inhibition | - | 0.9310 | 93.10% |
| CYP2C19 inhibition | - | 0.8569 | 85.69% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | - | 0.8609 | 86.09% |
| CYP2C8 inhibition | - | 0.8437 | 84.37% |
| CYP inhibitory promiscuity | - | 0.9325 | 93.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8608 | 86.08% |
| Carcinogenicity (trinary) | Non-required | 0.5857 | 58.57% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.8995 | 89.95% |
| Skin irritation | - | 0.6567 | 65.67% |
| Skin corrosion | - | 0.8873 | 88.73% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6826 | 68.26% |
| Micronuclear | - | 0.7082 | 70.82% |
| Hepatotoxicity | - | 0.5782 | 57.82% |
| skin sensitisation | - | 0.6622 | 66.22% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7495 | 74.95% |
| Acute Oral Toxicity (c) | III | 0.4229 | 42.29% |
| Estrogen receptor binding | - | 0.7600 | 76.00% |
| Androgen receptor binding | - | 0.7246 | 72.46% |
| Thyroid receptor binding | + | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | + | 0.7744 | 77.44% |
| Aromatase binding | - | 0.5355 | 53.55% |
| PPAR gamma | + | 0.5234 | 52.34% |
| Honey bee toxicity | - | 0.6110 | 61.10% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.7912 | 79.12% |
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 | 93.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.53% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.74% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.48% | 97.25% |
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| PubChem | 162847657 |
| LOTUS | LTS0218289 |
| wikiData | Q105136368 |