(2S,3S,4E)-4-[(E)-but-2-enylidene]-2-methoxy-2-methyloxolan-3-ol
| Internal ID | bdb1258d-ed67-4d9d-9860-a34773eadd93 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (2S,3S,4E)-4-[(E)-but-2-enylidene]-2-methoxy-2-methyloxolan-3-ol |
| SMILES (Canonical) | CC=CC=C1COC(C1O)(C)OC |
| SMILES (Isomeric) | C/C=C/C=C/1\CO[C@]([C@H]1O)(C)OC |
| InChI | InChI=1S/C10H16O3/c1-4-5-6-8-7-13-10(2,12-3)9(8)11/h4-6,9,11H,7H2,1-3H3/b5-4+,8-6+/t9-,10-/m0/s1 |
| InChI Key | KQYKVYUOTBFWGJ-LRVHANFSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O3 |
| Molecular Weight | 184.23 g/mol |
| Exact Mass | 184.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4E)-4-[(E)-but-2-enylidene]-2-methoxy-2-methyloxolan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2s3s4e-4-e-but-2-enylidene-2-methoxy-2-methyloxolan-3-ol.jpg "2D Structure of (2S,3S,4E)-4-[(E)-but-2-enylidene]-2-methoxy-2-methyloxolan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9309 | 93.09% |
| Caco-2 | + | 0.7586 | 75.86% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6502 | 65.02% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8858 | 88.58% |
| P-glycoprotein inhibitior | - | 0.9672 | 96.72% |
| P-glycoprotein substrate | - | 0.8816 | 88.16% |
| CYP3A4 substrate | + | 0.5244 | 52.44% |
| CYP2C9 substrate | - | 0.6329 | 63.29% |
| CYP2D6 substrate | - | 0.8329 | 83.29% |
| CYP3A4 inhibition | - | 0.8684 | 86.84% |
| CYP2C9 inhibition | - | 0.8188 | 81.88% |
| CYP2C19 inhibition | - | 0.7971 | 79.71% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.6498 | 64.98% |
| CYP2C8 inhibition | - | 0.8671 | 86.71% |
| CYP inhibitory promiscuity | - | 0.6769 | 67.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.5710 | 57.10% |
| Eye corrosion | - | 0.9586 | 95.86% |
| Eye irritation | - | 0.8470 | 84.70% |
| Skin irritation | - | 0.6767 | 67.67% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7051 | 70.51% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8002 | 80.02% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5698 | 56.98% |
| Acute Oral Toxicity (c) | III | 0.5858 | 58.58% |
| Estrogen receptor binding | - | 0.5579 | 55.79% |
| Androgen receptor binding | - | 0.7554 | 75.54% |
| Thyroid receptor binding | - | 0.7344 | 73.44% |
| Glucocorticoid receptor binding | - | 0.7129 | 71.29% |
| Aromatase binding | - | 0.9052 | 90.52% |
| PPAR gamma | - | 0.6445 | 64.45% |
| Honey bee toxicity | - | 0.8142 | 81.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7020 | 70.20% |
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 | 96.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.24% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.34% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.12% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10081073 |
| LOTUS | LTS0063909 |
| wikiData | Q105144868 |