(E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol
| Internal ID | 1d2ea077-4c71-456a-88ab-de761911a8f0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol |
| SMILES (Canonical) | CC1C(O1)C(CO)(C=CC(C)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H](O1)C(CO)(/C=C/[C@H](C)O)O |
| InChI | InChI=1S/C9H16O4/c1-6(11)3-4-9(12,5-10)8-7(2)13-8/h3-4,6-8,10-12H,5H2,1-2H3/b4-3+/t6-,7-,8+,9?/m0/s1 |
| InChI Key | ZXCYAEKEHIEQHD-LHVSAYPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16O4 |
| Molecular Weight | 188.22 g/mol |
| Exact Mass | 188.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e5s-2-2r3s-3-methyloxiran-2-ylhex-3-ene-125-triol.jpg "2D Structure of (E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7916 | 79.16% |
| Caco-2 | - | 0.7635 | 76.35% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5594 | 55.94% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9556 | 95.56% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.9200 | 92.00% |
| CYP3A4 substrate | - | 0.6372 | 63.72% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8157 | 81.57% |
| CYP3A4 inhibition | - | 0.8449 | 84.49% |
| CYP2C9 inhibition | - | 0.8755 | 87.55% |
| CYP2C19 inhibition | - | 0.8398 | 83.98% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.8122 | 81.22% |
| CYP2C8 inhibition | - | 0.9481 | 94.81% |
| CYP inhibitory promiscuity | - | 0.9134 | 91.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6589 | 65.89% |
| Eye corrosion | - | 0.9691 | 96.91% |
| Eye irritation | - | 0.9745 | 97.45% |
| Skin irritation | - | 0.6970 | 69.70% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6192 | 61.92% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.6094 | 60.94% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4883 | 48.83% |
| Acute Oral Toxicity (c) | III | 0.5486 | 54.86% |
| Estrogen receptor binding | - | 0.8108 | 81.08% |
| Androgen receptor binding | - | 0.7910 | 79.10% |
| Thyroid receptor binding | - | 0.5884 | 58.84% |
| Glucocorticoid receptor binding | - | 0.5580 | 55.80% |
| Aromatase binding | - | 0.8176 | 81.76% |
| PPAR gamma | - | 0.7618 | 76.18% |
| Honey bee toxicity | - | 0.9391 | 93.91% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.8943 | 89.43% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.28% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.12% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.80% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.33% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.63% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.40% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.57% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585724 |
| LOTUS | LTS0102918 |
| wikiData | Q72443992 |